N-[2-(cyclohex-1-en-1-yl)ethyl]-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide

• ChemBase编号: 844955
• 分子式: C16H24N2O2
• 平均质量: 276.37396
• 单一同位素质量: 276.18377802
• SMILES: C1(C(=O)NCCC2=CCCCC2)CN(C(=O)C1)CC=C
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C16H24N2O2/c1-2-10-18-12-14(11-15(18)19)16(20)17-9-8-13-6-4-3-5-7-13/h2,6,14H,1,3-5,7-12H2,(H,17,20)
• InChIKey: PDPNSPYENWFNGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-oxo-1-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
• 别名: 1-allyl-N-(2-cyclohex-1-en-1-ylethyl)-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.953315
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2460207
• LogD (pH = 7.4): 1.2460208
• Log P: 1.2460208
• 摩尔折射率: 80.3951 cm^3
• 极化性: 30.674536 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.23
• LOG S: -3.98
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6