methyl (2S,4S,5R)-4-(cyclobutylcarbamoyl)-1-methyl-2-(2-methylpropyl)-5-(pyridin-3-yl)pyrrolidine-2-carboxylate

• ChemBase编号: 852072
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: [C@]1(N([C@H]([C@@H](C(=O)NC2CCC2)C1)c1cnccc1)C)(C(=O)OC)CC(C)C
• Canonical SMILES: COC(=O)[C@]1(CC(C)C)C[C@@H]([C@@H](N1C)c1cccnc1)C(=O)NC1CCC1
• InChI: InChI=1S/C21H31N3O3/c1-14(2)11-21(20(26)27-4)12-17(19(25)23-16-8-5-9-16)18(24(21)3)15-7-6-10-22-13-15/h6-7,10,13-14,16-18H,5,8-9,11-12H2,1-4H3,(H,23,25)/t17-,18-,21-/m0/s1
• InChIKey: HGYXJLLJFQZLHB-WFXMLNOXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.468086
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47763282
• LogD (pH = 7.4): 2.0802994
• Log P: 2.390763
• 摩尔折射率: 103.2579 cm^3
• 极化性: 40.93621 Å^3
• 极化表面积: 71.53 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: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.0
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 5