N-ethyl-1-(2-methylpropyl)-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 701768
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: C1(C(=O)N(Cc2ccncc2)CC)CN(C(=O)C1)CC(C)C
• Canonical SMILES: CCN(C(=O)C1CC(=O)N(C1)CC(C)C)Cc1ccncc1
• InChI: InChI=1S/C17H25N3O2/c1-4-19(11-14-5-7-18-8-6-14)17(22)15-9-16(21)20(12-15)10-13(2)3/h5-8,13,15H,4,9-12H2,1-3H3
• InChIKey: CIEKBWFFCNWPIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-(2-methylpropyl)-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-(2-methylpropyl)-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-isobutyl-5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.25
• LOG S: -2.03
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 85.8046 cm^3
• 极化性: 33.214436 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6614361
• LogD (pH = 7.4): 0.76942044
• Log P: 0.7710401