(2S,4S,5R)-4-(cyclohexylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase编号: 729888
• 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)NC1CCCCC1)(C(=O)O)CC)C
• Canonical SMILES: CC[C@]1(C[C@@H]([C@@H](N1C)c1ccc(cc1)OC)C(=O)NC1CCCCC1)C(=O)O
• InChI: InChI=1S/C22H32N2O4/c1-4-22(21(26)27)14-18(20(25)23-16-8-6-5-7-9-16)19(24(22)2)15-10-12-17(28-3)13-11-15/h10-13,16,18-19H,4-9,14H2,1-3H3,(H,23,25)(H,26,27)/t18-,19-,22-/m0/s1
• InChIKey: PCZYDVPHGAYXMB-IPJJNNNSSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-4-(cyclohexylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-4-(cyclohexylcarbamoyl)-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-4-[(cyclohexylamino)carbonyl]-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.4308469
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7317522
• LogD (pH = 7.4): 0.73089767
• Log P: 0.7317489
• 摩尔折射率: 107.1613 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.27
• LOG S: -6.89
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6