methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-[(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylate

• ChemBase编号: 737649
• 分子式: C17H23ClN2O3
• 平均质量: 338.82912
• 单一同位素质量: 338.13972029
• SMILES: [C@H]1([C@@H](N([C@@H](C1)C(=O)OC)C)c1cc(Cl)ccc1)C(=O)NC(C)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1cccc(c1)Cl)C(=O)NC(C)C
• InChI: InChI=1S/C17H23ClN2O3/c1-10(2)19-16(21)13-9-14(17(22)23-4)20(3)15(13)11-6-5-7-12(18)8-11/h5-8,10,13-15H,9H2,1-4H3,(H,19,21)/t13-,14-,15-/m0/s1
• InChIKey: MLGZGPHNUSCJEI-KKUMJFAQSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-5-(3-chlorophenyl)-1-methyl-4-[(propan-2-yl)carbamoyl]pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-5-(3-chlorophenyl)-4-(isopropylcarbamoyl)-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-5-(3-chlorophenyl)-4-[(isopropylamino)carbonyl]-1-methyl-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.8724575
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.603592
• LogD (pH = 7.4): 2.3617916
• Log P: 2.3888538
• 摩尔折射率: 89.1879 cm^3
• 极化性: 35.2396 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.79
• LOG S: -2.44
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3