(2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-{[(1r,4r)-4-hydroxycyclohexyl]carbamoyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 527558
• 分子式: C20H27ClN2O4
• 平均质量: 394.89238
• 单一同位素质量: 394.16593503
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)C(=O)N[C@@H]1CC[C@H](CC1)O)(C(=O)O)C)C
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)Cl)C)(C)C(=O)O
• InChI: InChI=1S/C20H27ClN2O4/c1-20(19(26)27)11-16(18(25)22-14-7-9-15(24)10-8-14)17(23(20)2)12-3-5-13(21)6-4-12/h3-6,14-17,24H,7-11H2,1-2H3,(H,22,25)(H,26,27)/t14-,15-,16-,17-,20-/m0/s1
• InChIKey: FPTCZUGSYIRHBA-LLYLOPHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-{[(1r,4r)-4-hydroxycyclohexyl]carbamoyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-{[(1r,4r)-4-hydroxycyclohexyl]carbamoyl}pyrrolidine-2-carboxylic acid
• 别名: (2S*,4S*,5R*)-5-(4-chlorophenyl)-4-{[(trans-4-hydroxycyclohexyl)amino]carbonyl}-1,2-dimethylpyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.6086191
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.41350418
• LogD (pH = 7.4): -0.42008156
• Log P: -0.41354614
• 摩尔折射率: 102.6484 cm^3
• 极化性: 40.42667 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.71
• LOG S: -5.61
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 4