(2R)-2-({4-[(3S)-6-[(2R,4S,5R)-2,4-diamino-6-oxo-1,3-diazinan-5-yl]-1,1,1-trifluoro-2,2-dihydroxyhexan-3-yl]phenyl}formamido)pentanedioic acid

• ChemBase编号: 3213
• 分子式: C22H30F3N5O8
• 平均质量: 549.4975096
• 单一同位素质量: 549.20464761
• SMILES: N[C@@H]1N[C@H](N)[C@@H](CCC[C@@H](c2ccc(cc2)C(=O)N[C@H](CCC(=O)O)C(=O)O)C(O)(O)C(F)(F)F)C(=O)N1
• Canonical SMILES: N[C@@H]1N[C@H](N)[C@H](C(=O)N1)CCC[C@H](C(C(F)(F)F)(O)O)c1ccc(cc1)C(=O)N[C@@H](C(=O)O)CCC(=O)O
• InChI: InChI=1S/C22H30F3N5O8/c23-22(24,25)21(37,38)13(3-1-2-12-16(26)29-20(27)30-18(12)34)10-4-6-11(7-5-10)17(33)28-14(19(35)36)8-9-15(31)32/h4-7,12-14,16,20,29,37-38H,1-3,8-9,26-27H2,(H,28,33)(H,30,34)(H,31,32)(H,35,36)/t12-,13+,14-,16+,20-/m1/s1
• InChIKey: KOLDLUFBEMUZIM-WUAYEBGVSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-({4-[(3S)-6-[(2R,4S,5R)-2,4-diamino-6-oxo-1,3-diazinan-5-yl]-1,1,1-trifluoro-2,2-dihydroxyhexan-3-yl]phenyl}formamido)pentanedioic acid
• IUPAC传统名: @10-CF3C(OH)2-ddacthf
• 别名: Hydrolyzed Form of 10-trifluoroacetyl-5,10-dideaza-acyclic-5,6,7,8-tetrahydrofolic acid; 10-CF3C(OH)2-DDACTHF

登记号

• PubChem SID: 160966656; 46505325
• PubChem CID: 46936711

理论计算性质

JChem

• Acid pKa: 2.8423786
• 质子受体: 11
• 质子供体: 9
• LogD (pH = 5.5): -4.099282
• LogD (pH = 7.4): -5.8346095
• Log P: -3.7524304
• 摩尔折射率: 122.564 cm^3
• 极化性: 47.729424 Å^3
• 极化表面积: 237.33 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -2.33
• LOG S: -2.72
• 溶解度: 1.04e+00 g/l

详细说明

DrugBank - DB03546

Drug information: experimental