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

• ChemBase编号: 763818
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)NCC(C)C)c1cc(Cl)ccc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1cccc(c1)Cl)C(=O)NCC(C)C
• InChI: InChI=1S/C18H25ClN2O3/c1-11(2)10-20-17(22)14-9-15(18(23)24-4)21(3)16(14)12-6-5-7-13(19)8-12/h5-8,11,14-16H,9-10H2,1-4H3,(H,20,22)/t14-,15-,16-/m0/s1
• InChIKey: IELFKJHHXVHTKD-JYJNAYRXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.023876
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0375218
• LogD (pH = 7.4): 2.829926
• Log P: 2.859774
• 摩尔折射率: 93.7647 cm^3
• 极化性: 37.07556 Å^3
• 极化表面积: 58.64 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: 4
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.14
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4