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

• ChemBase编号: 743582
• 分子式: C17H23ClN2O4
• 平均质量: 354.82852
• 单一同位素质量: 354.13463491
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)C(=O)NCCO)(C(=O)OC)C)C
• Canonical SMILES: OCCNC(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)Cl)C)(C)C(=O)OC
• InChI: InChI=1S/C17H23ClN2O4/c1-17(16(23)24-3)10-13(15(22)19-8-9-21)14(20(17)2)11-4-6-12(18)7-5-11/h4-7,13-14,21H,8-10H2,1-3H3,(H,19,22)/t13-,14-,17-/m0/s1
• InChIKey: MGXNQBMOYRFWJL-ZQIUZPCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.739014
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3430545
• LogD (pH = 7.4): 1.3096559
• Log P: 1.3581347
• 摩尔折射率: 91.0261 cm^3
• 极化性: 35.890835 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: 2.14
• LOG S: -2.34
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5