N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 509627
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1(C(=O)CCC1)CCC(=O)NC(C1CC1)c1nccc(c1)C
• Canonical SMILES: O=C(NC(c1nccc(c1)C)C1CC1)CCN1CCCC1=O
• InChI: InChI=1S/C17H23N3O2/c1-12-6-8-18-14(11-12)17(13-4-5-13)19-15(21)7-10-20-9-2-3-16(20)22/h6,8,11,13,17H,2-5,7,9-10H2,1H3,(H,19,21)
• InChIKey: WQFOMCZQMAONNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-3-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.485086
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.79411125
• LogD (pH = 7.4): 0.86897314
• Log P: 0.8700238
• 摩尔折射率: 83.3195 cm^3
• 极化性: 32.413395 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: 0.12
• LOG S: -1.51
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6