N-ethyl-N-(2-methylprop-2-en-1-yl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 497787
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: C1(C(=O)N(CC(=C)C)CC)CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: CCN(C(=O)C1CC(=O)N(C1)Cc1ccccn1)CC(=C)C
• InChI: InChI=1S/C17H23N3O2/c1-4-19(10-13(2)3)17(22)14-9-16(21)20(11-14)12-15-7-5-6-8-18-15/h5-8,14H,2,4,9-12H2,1,3H3
• InChIKey: XYXJOZJRFRHSCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-methylprop-2-en-1-yl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-N-(2-methylprop-2-en-1-yl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-ethyl-N-(2-methylprop-2-en-1-yl)-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5651333
• LogD (pH = 7.4): 0.58259237
• Log P: 0.5828199
• 摩尔折射率: 84.9829 cm^3
• 极化性: 32.972748 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.96
• LOG S: -1.77
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6