(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[(1H-1,2,4-triazol-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 551517
• 分子式: C19H25N5O4
• 平均质量: 387.4329
• 单一同位素质量: 387.19065431
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NCc1nc[nH]n1)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NCc1n[nH]cn1)C(=O)O
• InChI: InChI=1S/C19H25N5O4/c1-4-19(18(26)27)9-14(17(25)20-10-15-21-11-22-23-15)16(24(19)2)12-5-7-13(28-3)8-6-12/h5-8,11,14,16H,4,9-10H2,1-3H3,(H,20,25)(H,26,27)(H,21,22,23)/t14-,16-,19-/m0/s1
• InChIKey: OLIDOVDUHSLIDR-QOKNQOGYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[(1H-1,2,4-triazol-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[(1H-1,2,4-triazol-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-{[(1H-1,2,4-triazol-3-ylmethyl)amino]carbonyl}pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.67436194
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -1.6411535
• LogD (pH = 7.4): -1.6593069
• Log P: -1.6411966
• 摩尔折射率: 103.1319 cm^3
• 极化性: 39.355656 Å^3
• 极化表面积: 120.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 0.58
• LOG S: -4.59
• 极化表面积: 120.44 Å^2
• 可自由旋转的化学键: 7