(1R)-5,9-bis(2-carboxyethyl)-14,19-diethenyl-4,10,15,20-tetramethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)

• ChemBase编号: 1871
• 分子式: C34H32CoN4O4++
• 平均质量: 619.57548
• 单一同位素质量: 619.17555052
• SMILES: Cc1c2C=C3C(=C(C)C4=[N+]3[Co@]35n6c(=CC7=[N+]3C(=Cc(n25)c1CCC(=O)O)C(=C7C)CCC(=O)O)c(C)c(C=C)c6=C4)C=C
• Canonical SMILES: C=Cc1c(C)c2=CC3=[N+]4[Co@@]56n2c1=CC1=[N+]5C(=Cc2n6c(C=C4C(=C3C)CCC(=O)O)c(c2C)CCC(=O)O)C(=C1C)C=C
• InChI: InChI=1S/C34H34N4O4.Co/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+4/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
• InChIKey: XKAUCPKZLCNDIC-RGGAHWMASA-L

名称和登记号

名称

• IUPAC标准名: (1R)-5,9-bis(2-carboxyethyl)-14,19-diethenyl-4,10,15,20-tetramethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)
• IUPAC传统名: (1R)-5,9-bis(2-carboxyethyl)-14,19-diethenyl-4,10,15,20-tetramethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-cobaltaoctacyclo[11.9.1.1^{1,8}.1^{3,21}.0^{2,6}.0^{16,23}.0^{18,22}.0^{11,25}]pentacosa-2,4,6,8,10,12,14,16(23),17,19,21(24)-undecaene-2,23-bis(ylium)
• 别名: Protoporphyrin Ix Containing Co

登记号

• PubChem SID: 160965326; 46508124
• PubChem CID: 4972

理论计算性质

JChem

• Acid pKa: 3.27732
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6171927
• LogD (pH = 7.4): 2.6249478
• Log P: 1.3870516
• 摩尔折射率: 169.7694 cm^3
• 极化性: 69.089806 Å^3
• 极化表面积: 92.22 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: 0.26
• LOG S: -5.6
• 溶解度: 1.73e-03 g/l

详细说明

DrugBank - DB02110

Drug information: experimental