(4R)-4-{[(carboxymethyl)({[4-(phosphonooxy)phenyl]methyl})carbamoyl]amino}-4-[(3-cyclohexylpropyl)(methyl)carbamoyl]butanoic acid

• ChemBase编号: 1546
• 分子式: C25H38N3O10P
• 平均质量: 571.557081
• 单一同位素质量: 571.22948106
• SMILES: CN(CCCC1CCCCC1)C(=O)[C@@H](CCC(=O)O)NC(=O)N(CC(=O)O)Cc1ccc(OP(=O)(O)O)cc1
• Canonical SMILES: OC(=O)CC[C@H](C(=O)N(CCCC1CCCCC1)C)NC(=O)N(Cc1ccc(cc1)OP(=O)(O)O)CC(=O)O
• InChI: InChI=1S/C25H38N3O10P/c1-27(15-5-8-18-6-3-2-4-7-18)24(33)21(13-14-22(29)30)26-25(34)28(17-23(31)32)16-19-9-11-20(12-10-19)38-39(35,36)37/h9-12,18,21H,2-8,13-17H2,1H3,(H,26,34)(H,29,30)(H,31,32)(H2,35,36,37)/t21-/m1/s1
• InChIKey: JSBQUMXQEBZYPW-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-4-{[(carboxymethyl)({[4-(phosphonooxy)phenyl]methyl})carbamoyl]amino}-4-[(3-cyclohexylpropyl)(methyl)carbamoyl]butanoic acid
• IUPAC传统名: (4R)-4-{[carboxymethyl({[4-(phosphonooxy)phenyl]methyl})carbamoyl]amino}-4-[(3-cyclohexylpropyl)(methyl)carbamoyl]butanoic acid
• 别名: 4-[3-Carboxymethyl-3-(4-Phosphonooxy-Benzyl)-Ureido]-4-[(3-Cyclohexyl-Propyl)-Methyl-Carbamoyl]Butyric Acid

登记号

• PubChem SID: 46504571; 160965003
• PubChem CID: 46936211

理论计算性质

JChem

• Acid pKa: 1.7795521
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): -3.7873836
• LogD (pH = 7.4): -7.6475735
• Log P: 1.8116935
• 摩尔折射率: 139.3922 cm^3
• 极化性: 54.290314 Å^3
• 极化表面积: 194.01 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 1.86
• LOG S: -5.25
• 溶解度: 3.21e-03 g/l

详细说明

DrugBank - DB01773

Drug information: experimental