N-[2-(2-methylpropanesulfonyl)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 480464
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: N1(C(=O)CC(C1)C(=O)NCCS(=O)(=O)CC(C)C)Cc1cnccc1
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)C1CC(=O)N(C1)Cc1cccnc1)C
• InChI: InChI=1S/C17H25N3O4S/c1-13(2)12-25(23,24)7-6-19-17(22)15-8-16(21)20(11-15)10-14-4-3-5-18-9-14/h3-5,9,13,15H,6-8,10-12H2,1-2H3,(H,19,22)
• InChIKey: AQEYUVSTXWKRTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methylpropanesulfonyl)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(2-methylpropanesulfonyl)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[2-(isobutylsulfonyl)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

Provided by Chembridge

• Log P: -1.08
• LOG S: -0.97
• 极化表面积: 96.44 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 94.1437 cm^3
• 极化性: 37.44497 Å^3
• 极化表面积: 96.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.111152
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0498365
• LogD (pH = 7.4): -0.97857183
• Log P: -0.9775622