3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-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: 3379
• 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(C)c3CCC(=O)O
• 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(c3C)CCC(=O)O
• InChI: InChI=1S/C36H44N4O8/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29/h37-40H,5-16H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
• InChIKey: WIUGGJKHYQIGNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-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; 3-[9,14,19-tris(2-carboxyethyl)-5,10,15,20-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^3,^6.1^8,^1^1.1^1^3,^1^6]tetracosa-1(20),3,5,8,10,13,15,18-octaen-4-yl]propanoic acid
• IUPAC传统名: coproporphyrinogen I
• 别名: Coproporphyrin I; Coproporphyrinogen I

登记号

• CAS号: 31110-56-2
• PubChem SID: 160966820; 46508056
• PubChem CID: 440776
• Chemspider ID: 389645
• 维基百科标题: Coproporphyrinogen_I

理论计算性质

JChem

• Acid pKa: 3.8456335
• 质子受体: 8
• 质子供体: 8
• LogD (pH = 5.5): 0.54278994
• LogD (pH = 7.4): -6.5090146
• 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: 1.97
• LOG S: -4.77
• 溶解度: 1.11e-02 g/l

详细说明

DrugBank - DB03727

Drug information: experimental