(2S,4S,5R)-2-ethyl-5-(4-methoxyphenyl)-1-methyl-4-[(1-propylcyclopropyl)carbamoyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 763619
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)OC)C(=O)NC1(CC1)CCC)(C(=O)O)CC)C
• Canonical SMILES: CCCC1(CC1)NC(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)OC)C)(CC)C(=O)O
• InChI: InChI=1S/C22H32N2O4/c1-5-11-21(12-13-21)23-19(25)17-14-22(6-2,20(26)27)24(3)18(17)15-7-9-16(28-4)10-8-15/h7-10,17-18H,5-6,11-14H2,1-4H3,(H,23,25)(H,26,27)/t17-,18-,22-/m0/s1
• InChIKey: VVKHKFDWBRHOPO-SPEDKVCISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3948482
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.64573056
• LogD (pH = 7.4): 0.6447199
• Log P: 0.64572126
• 摩尔折射率: 107.1215 cm^3
• 极化性: 42.260082 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.18
• LOG S: -6.82
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 8