N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-1-methylcyclohexane-1-carboxamide

• ChemBase编号: 534464
• 分子式: C17H30N2O2
• 平均质量: 294.4323
• 单一同位素质量: 294.23072821
• SMILES: N1(C(=O)CC(NC(=O)C2(C)CCCCC2)C1)CC(C)(C)C
• Canonical SMILES: O=C1CC(CN1CC(C)(C)C)NC(=O)C1(C)CCCCC1
• InChI: InChI=1S/C17H30N2O2/c1-16(2,3)12-19-11-13(10-14(19)20)18-15(21)17(4)8-6-5-7-9-17/h13H,5-12H2,1-4H3,(H,18,21)
• InChIKey: KBPNPYNUGSORJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-1-methylcyclohexane-1-carboxamide
• IUPAC传统名: N-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-1-methylcyclohexane-1-carboxamide
• 别名: N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-1-methylcyclohexanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.864336
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7288551
• LogD (pH = 7.4): 2.7288558
• Log P: 2.728856
• 摩尔折射率: 83.3089 cm^3
• 极化性: 32.999687 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.17
• LOG S: -2.5
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4