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

• ChemBase编号: 597144
• 分子式: C18H25ClN2O4
• 平均质量: 368.8551
• 单一同位素质量: 368.15028497
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)C(=O)N(CCO)C)(C(=O)OC)C)C
• Canonical SMILES: OCCN(C(=O)[C@H]1C[C@@](N([C@H]1c1ccc(cc1)Cl)C)(C)C(=O)OC)C
• InChI: InChI=1S/C18H25ClN2O4/c1-18(17(24)25-4)11-14(16(23)20(2)9-10-22)15(21(18)3)12-5-7-13(19)8-6-12/h5-8,14-15,22H,9-11H2,1-4H3/t14-,15-,18-/m0/s1
• InChIKey: OVJUEFBQHGQQRQ-MPGHIAIKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50790656
• LogD (pH = 7.4): 1.5260043
• Log P: 1.5818108
• 摩尔折射率: 95.9228 cm^3
• 极化性: 37.72331 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 2.65
• LOG S: -2.42
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5