methyl (2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1-methyl-2-(2-methylpropyl)-5-(pyridin-3-yl)pyrrolidine-2-carboxylate

• ChemBase编号: 439392
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: [C@]1(N([C@H]([C@@H](C(=O)N(CC)C)C1)c1cnccc1)C)(C(=O)OC)CC(C)C
• Canonical SMILES: CCN(C(=O)[C@H]1C[C@@](N([C@H]1c1cccnc1)C)(CC(C)C)C(=O)OC)C
• InChI: InChI=1S/C20H31N3O3/c1-7-22(4)18(24)16-12-20(11-14(2)3,19(25)26-6)23(5)17(16)15-9-8-10-21-13-15/h8-10,13-14,16-17H,7,11-12H2,1-6H3/t16-,17-,20-/m0/s1
• InChIKey: PRWJLIVCNQEIHV-ZWOKBUDYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1-methyl-2-(2-methylpropyl)-5-(pyridin-3-yl)pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-4-[ethyl(methyl)carbamoyl]-1-methyl-2-(2-methylpropyl)-5-(pyridin-3-yl)pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-4-{[ethyl(methyl)amino]carbonyl}-2-isobutyl-1-methyl-5-(3-pyridinyl)-2-pyrrolidinecarboxylate

理论计算性质

Provided by Chembridge

• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -2.2

JChem

• 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): 0.04063929
• LogD (pH = 7.4): 1.6900253
• Log P: 2.0611138
• 摩尔折射率: 101.091 cm^3
• 极化性: 39.822113 Å^3
• 极化表面积: 62.74 Å^2