(1R)-15,19-bis(2-carboxyethyl)-5,10-diethenyl-4,9,14,20-tetramethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-ferraoctacyclo[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: 2721
• 分子式: C34H32FeN4O4
• 平均质量: 616.48728
• 单一同位素质量: 616.17729302
• SMILES: Cc1/c/2=C/C3=N/C(=C\c4c(c(c([n-]4)/C=C/4\N=C(/C=c(/c1CCC(=O)O)\[n-]2)C(=C4C)CCC(=O)O)C)C=C)/C(=C3C=C)C.[Fe+2]
• Canonical SMILES: C=CC1=C(C)/C/2=C/c3[n-]c(c(c3C=C)C)/C=C/3\N=C(/C=c/4\[n-]/c(=C\C1=N2)/c(C)c4CCC(=O)O)C(=C3C)CCC(=O)O.[Fe+2]
• InChI: InChI=1S/C34H34N4O4.Fe/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;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
• InChIKey: KABFMIBPWCXCRK-RGGAHWMASA-L

名称和登记号

名称

• IUPAC标准名: (1R)-15,19-bis(2-carboxyethyl)-5,10-diethenyl-4,9,14,20-tetramethyl-2$l^{5},22,23$l^{5},25-tetraaza-1-ferraoctacyclo[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: heme
• 别名: Heme

登记号

• PubChem SID: 46505355; 160966170
• PubChem CID: 26945; 4973

理论计算性质

JChem

• Acid pKa: 3.2814512
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4171183
• LogD (pH = 7.4): 3.4249468
• Log P: 2.1870515
• 摩尔折射率: 169.7694 cm^3
• 极化性: 69.02759 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: 0.29
• LOG S: -5.63
• 溶解度: 1.61e-03 g/l

详细说明

DrugBank - DB03014

Drug information: experimental