(3E)-N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N-methylpent-3-enamide

• ChemBase编号: 326839
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: N1(C(=O)CC(C1)CN(C(=O)C/C=C/C)C)C1CCCC1
• Canonical SMILES: C/C=C/CC(=O)N(CC1CC(=O)N(C1)C1CCCC1)C
• InChI: InChI=1S/C16H26N2O2/c1-3-4-9-15(19)17(2)11-13-10-16(20)18(12-13)14-7-5-6-8-14/h3-4,13-14H,5-12H2,1-2H3/b4-3+
• InChIKey: VYKFBMGADMDQQW-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N-methylpent-3-enamide
• IUPAC传统名: (3E)-N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N-methylpent-3-enamide
• 别名: (3E)-N-[(1-cyclopentyl-5-oxopyrrolidin-3-yl)methyl]-N-methylpent-3-enamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1320115
• LogD (pH = 7.4): 1.132012
• Log P: 1.132012
• 摩尔折射率: 80.8128 cm^3
• 极化性: 30.916952 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.51
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5