N-(cyclohex-1-en-1-ylmethyl)-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 429168
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(C(=O)CC(C1)C(=O)NCC1=CCCCC1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCC1=CCCCC1
• InChI: InChI=1S/C17H26N2O2/c20-16-10-14(12-19(16)15-8-4-5-9-15)17(21)18-11-13-6-2-1-3-7-13/h6,14-15H,1-5,7-12H2,(H,18,21)
• InChIKey: SZFBLHNRXOWCJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohex-1-en-1-ylmethyl)-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-(cyclohex-1-en-1-ylmethyl)-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-(1-cyclohexen-1-ylmethyl)-1-cyclopentyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 摩尔折射率: 82.8906 cm^3
• 极化性: 32.03101 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
• Acid pKa: 15.768791
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5808114
• LogD (pH = 7.4): 1.5808116
• Log P: 1.5808116

Provided by Chembridge

• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.15