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

• ChemBase编号: 751247
• 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)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCCC1=CCCCC1
• InChI: InChI=1S/C19H25N3O2/c23-18-12-16(13-22(18)14-17-8-4-5-10-20-17)19(24)21-11-9-15-6-2-1-3-7-15/h4-6,8,10,16H,1-3,7,9,11-14H2,(H,21,24)
• InChIKey: STVXJYXLERFAGR-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-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.562604
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0853572
• LogD (pH = 7.4): 1.102816
• Log P: 1.1030434
• 摩尔折射率: 93.1659 cm^3
• 极化性: 35.92691 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