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

• ChemBase编号: 526184
• 分子式: C19H25ClN2O5
• 平均质量: 396.8652
• 单一同位素质量: 396.14519959
• SMILES: N1([C@H]([C@@H](C(=O)N(CC(=O)OC)C)C[C@]1(C(=O)OC)C)c1c(Cl)cccc1)C
• Canonical SMILES: COC(=O)CN(C(=O)[C@H]1C[C@@](N([C@H]1c1ccccc1Cl)C)(C)C(=O)OC)C
• InChI: InChI=1S/C19H25ClN2O5/c1-19(18(25)27-5)10-13(17(24)21(2)11-15(23)26-4)16(22(19)3)12-8-6-7-9-14(12)20/h6-9,13,16H,10-11H2,1-5H3/t13-,16-,19-/m0/s1
• InChIKey: MMEKOAPJEKMALM-AXHNFQJDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7840494
• LogD (pH = 7.4): 1.834789
• Log P: 1.8957902
• 摩尔折射率: 100.4842 cm^3
• 极化性: 39.746494 Å^3
• 极化表面积: 76.15 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: 6
• 质子供体: 0
• Log P: 3.3
• LOG S: -2.25
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5