methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate

• ChemBase编号: 382410
• 分子式: C20H29ClN2O4
• 平均质量: 396.90826
• 单一同位素质量: 396.1815851
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)C(=O)NCC(CO)(C)C)(C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccc(cc1)Cl)C(=O)NCC(CO)(C)C
• InChI: InChI=1S/C20H29ClN2O4/c1-19(2,12-24)11-22-17(25)15-10-20(3,18(26)27-5)23(4)16(15)13-6-8-14(21)9-7-13/h6-9,15-16,24H,10-12H2,1-5H3,(H,22,25)/t15-,16-,20-/m0/s1
• InChIKey: IJKHFNNTPMEYJM-FTRWYGJKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-5-(4-chlorophenyl)-4-{[(3-hydroxy-2,2-dimethylpropyl)amino]carbonyl}-1,2-dimethyl-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.763183
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3746887
• LogD (pH = 7.4): 2.3412907
• Log P: 2.3897696
• 摩尔折射率: 104.6508 cm^3
• 极化性: 41.39156 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 3.21
• LOG S: -2.92
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6