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

• ChemBase编号: 861674
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)CC(C1)C(=O)NCCC1=CCCCC1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCCC1=CCCCC1
• InChI: InChI=1S/C19H25N3O2/c23-18-11-17(14-22(18)13-16-7-4-9-20-12-16)19(24)21-10-8-15-5-2-1-3-6-15/h4-5,7,9,12,17H,1-3,6,8,10-11,13-14H2,(H,21,24)
• InChIKey: JRBPRPAWAOOLBT-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-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.555911
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.94929725
• LogD (pH = 7.4): 1.0205619
• Log P: 1.0215716
• 摩尔折射率: 93.6881 cm^3
• 极化性: 35.926064 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -1.41
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6