3-[10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),3,5,8,10,13,15,18-octaen-4-yl]propanoic acid

• ChemBase编号: 4040
• 分子式: C36H44N4O8
• 平均质量: 660.75656
• 单一同位素质量: 660.31591439
• SMILES: Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(=O)O)c(C)c5CCC(=O)O)c(C)c4CCC(=O)O)c(CCC(=O)O)c3C
• Canonical SMILES: OC(=O)CCc1c2Cc3[nH]c(c(c3C)CCC(=O)O)Cc3[nH]c(Cc4[nH]c(Cc(c1C)[nH]2)c(CCC(=O)O)c4C)c(c3CCC(=O)O)C
• InChI: InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-27-19(3)22(6-10-34(43)44)30(39-27)15-28-20(4)24(8-12-36(47)48)32(40-28)16-31-23(7-11-35(45)46)18(2)26(38-31)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
• InChIKey: NIUVHXTXUXOFEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),3,5,8,10,13,15,18-octaen-4-yl]propanoic acid
• IUPAC传统名: coproporphyrinogen
• 别名: Coproporphyrin Iii

登记号

• PubChem SID: 160967475; 46508802
• PubChem CID: 321

理论计算性质

JChem

• Acid pKa: 3.8015318
• 质子受体: 8
• 质子供体: 8
• LogD (pH = 5.5): 0.38773778
• LogD (pH = 7.4): -6.639094
• Log P: 4.891239
• 摩尔折射率: 181.8608 cm^3
• 极化性: 67.53324 Å^3
• 极化表面积: 212.36 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 1.96
• LOG S: -4.77
• 溶解度: 1.12e-02 g/l

详细说明

DrugBank - DB04461

Drug information: experimental