methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate

• ChemBase编号: 687031
• 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[C@]1(C(=O)OC)C)C(=O)NCCC(=O)OC)c1c(Cl)cccc1)C
• Canonical SMILES: COC(=O)CCNC(=O)[C@H]1C[C@@](N([C@H]1c1ccccc1Cl)C)(C)C(=O)OC
• InChI: InChI=1S/C19H25ClN2O5/c1-19(18(25)27-4)11-13(17(24)21-10-9-15(23)26-3)16(22(19)2)12-7-5-6-8-14(12)20/h5-8,13,16H,9-11H2,1-4H3,(H,21,24)/t13-,16-,19-/m0/s1
• InChIKey: SDPHYYLZQUWOBR-AXHNFQJDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-5-(2-chlorophenyl)-4-[(3-methoxy-3-oxopropyl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-5-(2-chlorophenyl)-4-{[(3-methoxy-3-oxopropyl)amino]carbonyl}-1,2-dimethyl-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.8510065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.88065076
• LogD (pH = 7.4): 1.8590555
• Log P: 1.9091269
• 摩尔折射率: 100.2869 cm^3
• 极化性: 39.746494 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.13
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 6