1-(2-methylpropyl)-N-[2-(3-methylpyridin-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 475878
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1ncccc1C)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)C(=O)NCCc1ncccc1C)C
• InChI: InChI=1S/C17H25N3O2/c1-12(2)10-20-11-14(9-16(20)21)17(22)19-8-6-15-13(3)5-4-7-18-15/h4-5,7,12,14H,6,8-11H2,1-3H3,(H,19,22)
• InChIKey: XLGJFTBVXXMJLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-N-[2-(3-methylpyridin-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-(2-methylpropyl)-N-[2-(3-methylpyridin-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-isobutyl-N-[2-(3-methylpyridin-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.635101
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8912851
• LogD (pH = 7.4): 1.0205135
• Log P: 1.0224621
• 摩尔折射率: 85.3777 cm^3
• 极化性: 33.14125 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 2.27
• LOG S: -2.05
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6