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

• ChemBase编号: 607655
• 分子式: C14H22N2O2
• 平均质量: 250.33668
• 单一同位素质量: 250.16812795
• SMILES: C1(C(=O)NCC2=CCCCC2)CN(C(=O)C1)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCC1=CCCCC1
• InChI: InChI=1S/C14H22N2O2/c1-2-16-10-12(8-13(16)17)14(18)15-9-11-6-4-3-5-7-11/h6,12H,2-5,7-10H2,1H3,(H,15,18)
• InChIKey: OMLYOZCULXLCLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.75974
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5829176
• LogD (pH = 7.4): 0.5829177
• Log P: 0.5829177
• 摩尔折射率: 71.226 cm^3
• 极化性: 27.23843 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: 1.18
• LOG S: -2.03
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4