methyl (2S,4S,5R)-4-[(2-methoxy-2-oxoethyl)(methyl)carbamoyl]-1,2-dimethyl-5-(2-methylphenyl)pyrrolidine-2-carboxylate

• ChemBase编号: 469719
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: N1([C@H]([C@@H](C(=O)N(CC(=O)OC)C)C[C@]1(C(=O)OC)C)c1c(C)cccc1)C
• Canonical SMILES: COC(=O)CN(C(=O)[C@H]1C[C@@](N([C@H]1c1ccccc1C)C)(C)C(=O)OC)C
• InChI: InChI=1S/C20H28N2O5/c1-13-9-7-8-10-14(13)17-15(18(24)21(3)12-16(23)26-5)11-20(2,22(17)4)19(25)27-6/h7-10,15,17H,11-12H2,1-6H3/t15-,17-,20-/m0/s1
• InChIKey: XBCFZBFENSMWGQ-KNBMTAEXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 39.593655 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
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.39370278
• LogD (pH = 7.4): 1.3167334
• Log P: 1.805167
• 摩尔折射率: 100.7206 cm^3

Provided by Chembridge

• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 3.03
• LOG S: -2.15