3-[20-(2-carboxyethyl)-10,15-diethyl-5,9,14,19,23-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid

• ChemBase编号: 1679
• 分子式: C35H40N4O4
• 平均质量: 580.7165
• 单一同位素质量: 580.30495578
• SMILES: CCC1=C(C)C2=N/C/1=C\c1[nH]c(/C=C/3\N=C(/C=c\4/c(c(/c(=C/2)/n4C)CC)C)C(=C3CCC(=O)O)C)c(c1C)CCC(=O)O
• Canonical SMILES: CCC1=C(C)C2=N/C/1=C\c1[nH]c(c(c1C)CCC(=O)O)/C=C/1\N=C(/C=c/3\n(/c(=C\2)/c(CC)c3C)C)C(=C1CCC(=O)O)C
• InChI: InChI=1S/C35H40N4O4/c1-8-22-18(3)28-17-33-23(9-2)21(6)32(39(33)7)16-27-20(5)25(11-13-35(42)43)31(38-27)15-30-24(10-12-34(40)41)19(4)26(36-30)14-29(22)37-28/h14-17,36H,8-13H2,1-7H3,(H,40,41)(H,42,43)/b26-14-,27-16-,28-17-,29-14-,30-15-,31-15-,32-16-,33-17-
• InChIKey: YNWHQWMCLCANDI-YIYRCNGCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[20-(2-carboxyethyl)-10,15-diethyl-5,9,14,19,23-pentamethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),4,6,8,10,12,14,16(22),17,19-undecaen-4-yl]propanoic acid
• IUPAC传统名: @N-methylmesoporphyrin
• 别名: N-Methylmesoporphyrin

登记号

• PubChem SID: 46509026; 160965136
• PubChem CID: 444708

理论计算性质

JChem

• Acid pKa: 3.7063687
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 6.1989994
• LogD (pH = 7.4): 2.8761687
• Log P: 7.2534604
• 摩尔折射率: 168.6197 cm^3
• 极化性: 68.980675 Å^3
• 极化表面积: 121.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 5.21
• LOG S: -4.4
• 溶解度: 2.32e-02 g/l

详细说明

DrugBank - DB01911

Drug information: experimental