2-[(1-{13-[(2H5)benzyl]-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl}pyrrolidin-2-yl)formamido]-N-(carbamoylmethyl)-5-[(diaminomethylidene)amino]pentanamide

• ChemBase编号: 166627
• 分子式: C46H64N14O12S2
• 平均质量: 1069.21696
• 单一同位素质量: 1068.42695556
• SMILES: O=C1C(NC(=O)C(NC(=O)C(NC(=O)CCSSCC(NC(=O)C(N1)CC(=O)N)C(=O)N1C(CCC1)C(=O)NC(C(=O)NCC(=O)N)CCCN=C(N)N)Cc1ccc(cc1)O)Cc1ccccc1)CCC(=O)N
• Canonical SMILES: NC(=O)CC1NC(=O)C(CCC(=O)N)NC(=O)C(Cc2ccccc2)NC(=O)C(NC(=O)CCSSCC(NC1=O)C(=O)N1CCCC1C(=O)NC(C(=O)NCC(=O)N)CCCN=C(N)N)Cc1ccc(cc1)O
• InChI: InChI=1S/C46H64N14O12S2/c47-35(62)15-14-29-40(67)58-32(22-36(48)63)43(70)59-33(45(72)60-18-5-9-34(60)44(71)56-28(8-4-17-52-46(50)51)39(66)53-23-37(49)64)24-74-73-19-16-38(65)54-30(21-26-10-12-27(61)13-11-26)41(68)57-31(42(69)55-29)20-25-6-2-1-3-7-25/h1-3,6-7,10-13,28-34,61H,4-5,8-9,14-24H2,(H2,47,62)(H2,48,63)(H2,49,64)(H,53,66)(H,54,65)(H,55,69)(H,56,71)(H,57,68)(H,58,67)(H,59,70)(H4,50,51,52)
• InChIKey: NFLWUMRGJYTJIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-{13-[(^2H₅)benzyl]-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl}pyrrolidin-2-yl)formamido]-N-(carbamoylmethyl)-5-[(diaminomethylidene)amino]pentanamide
• IUPAC传统名: 2-[(1-{13-[(^2H₅)benzyl]-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl}pyrrolidin-2-yl)formamido]-N-(carbamoylmethyl)-5-[(diaminomethylidene)amino]pentanamide
• 别名: 1-(3-Mercaptopropanoic Acid)-8-d-arginine Vasopressin-d5; 8-d-Arginine-1-(3-mercapto-propanoic Acid)vasopresin-d5; Adiuretin SD-d5; DDAVP-d5; Desmospray-d5; Minirin-d5; Octim-d5; Octostim-d5; Presinex-d5; Stimate-d5; Desmopressin-d5

登记号

• PubChem SID: 162260760
• PubChem CID: 46781204

理论计算性质

• Acid pKa: 9.479221
• 质子受体: 15
• 质子供体: 13
• LogD (pH = 5.5): -8.112534
• LogD (pH = 7.4): -7.8167524
• Log P: -6.1971536
• 摩尔折射率: 269.4871 cm^3
• 极化性: 104.51969 Å^3
• 极化表面积: 437.91 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Methanol
• 外观: White To Off-White Crystalline Solid
• 熔点: 170-172°C

详细说明

Toronto Research Chemicals - D296792

Labelled Desmopressin (D296790). Synthetic analog of Vasopressin with antidiuretic activity and decreased pressor effects. Improves hemostatsis by increasing plasma levels of von Willebrand factor, factor VIII and tissue plasminogen activator. Antidiureti

参考文献

• Mannucci, P.M., et al.: Blood, 90 2515 (1997)
• Kaufmann, J. E., et al.: Haemostasis, 1, 682 (1997)