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

• ChemBase编号: 725362
• 分子式: C19H27ClN2O4
• 平均质量: 382.88168
• 单一同位素质量: 382.16593503
• SMILES: N1([C@H]([C@@H](C(=O)NC(CO)(C)C)C[C@]1(C(=O)OC)C)c1c(Cl)cccc1)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccccc1Cl)C(=O)NC(CO)(C)C
• InChI: InChI=1S/C19H27ClN2O4/c1-18(2,11-23)21-16(24)13-10-19(3,17(25)26-5)22(4)15(13)12-8-6-7-9-14(12)20/h6-9,13,15,23H,10-11H2,1-5H3,(H,21,24)/t13-,15-,19-/m0/s1
• InChIKey: NPFYBWKERZVIIV-RFUYNDQBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.690431
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1116463
• LogD (pH = 7.4): 2.0145972
• Log P: 2.0552864
• 摩尔折射率: 100.0831 cm^3
• 极化性: 39.56186 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: 2.85
• LOG S: -2.79
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5