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

• ChemBase编号: 515185
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: N1(C(=O)CC(C1)C(=O)NCC1=CCCCC1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCC1=CCCCC1
• InChI: InChI=1S/C15H22N2O2/c18-14-8-12(10-17(14)13-6-7-13)15(19)16-9-11-4-2-1-3-5-11/h4,12-13H,1-3,5-10H2,(H,16,19)
• InChIKey: IQOCYDKACAPIBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.68039
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6916741
• LogD (pH = 7.4): 0.69167423
• Log P: 0.69167423
• 摩尔折射率: 73.6886 cm^3
• 极化性: 28.353214 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: 1.01
• LOG S: -1.98
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4