(2R)-2-[(4-{[(2S)-2-[(2-carboxyethyl)carbamoyl]pyrrolidin-1-yl]sulfonyl}phenyl)formamido]pentanedioic acid

• ChemBase编号: 3223
• 分子式: C20H25N3O10S
• 平均质量: 499.4916
• 单一同位素质量: 499.12606502
• SMILES: OC(=O)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(cc1)C(=O)N[C@H](CCC(=O)O)C(=O)O
• Canonical SMILES: OC(=O)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(cc1)C(=O)N[C@@H](C(=O)O)CCC(=O)O
• InChI: InChI=1S/C20H25N3O10S/c24-16(25)8-7-14(20(30)31)22-18(28)12-3-5-13(6-4-12)34(32,33)23-11-1-2-15(23)19(29)21-10-9-17(26)27/h3-6,14-15H,1-2,7-11H2,(H,21,29)(H,22,28)(H,24,25)(H,26,27)(H,30,31)/t14-,15+/m1/s1
• InChIKey: SRAHBOKVSSZEHQ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[(4-{[(2S)-2-[(2-carboxyethyl)carbamoyl]pyrrolidin-1-yl]sulfonyl}phenyl)formamido]pentanedioic acid
• IUPAC传统名: (2R)-2-({4-[(2S)-2-[(2-carboxyethyl)carbamoyl]pyrrolidin-1-ylsulfonyl]phenyl}formamido)pentanedioic acid
• 别名: Sp-876

登记号

• PubChem SID: 160966666; 46504915
• PubChem CID: 46936716

理论计算性质

JChem

• Acid pKa: 2.580334
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): -7.657664
• LogD (pH = 7.4): -11.21633
• Log P: -0.9779915
• 摩尔折射率: 114.2271 cm^3
• 极化性: 44.821182 Å^3
• 极化表面积: 207.48 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.89
• LOG S: -3.15
• 溶解度: 3.53e-01 g/l

详细说明

DrugBank - DB03558

Drug information: experimental