N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)cyclobutanecarboxamide

• ChemBase编号: 752804
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: N1(C(=O)CC(NC(=O)C2CCC2)C1)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC1)NC1CC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C16H26N2O2/c19-15-10-13(17-16(20)12-6-5-7-12)11-18(15)14-8-3-1-2-4-9-14/h12-14H,1-11H2,(H,17,20)
• InChIKey: GIBSKBXRZCVZBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)cyclobutanecarboxamide
• IUPAC传统名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)cyclobutanecarboxamide
• 别名: N-(1-cycloheptyl-5-oxo-3-pyrrolidinyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.763498
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9052393
• LogD (pH = 7.4): 1.9052395
• Log P: 1.9052395
• 摩尔折射率: 77.0788 cm^3
• 极化性: 30.43537 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.0
• LOG S: -2.87
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3