N-[2-(cyclohexylsulfanyl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 689786
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: N1(C(=O)CC(C1)C(=O)NCCSC1CCCCC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCCSC1CCCCC1
• InChI: InChI=1S/C19H27N3O2S/c23-18-12-16(14-22(18)13-15-6-8-20-9-7-15)19(24)21-10-11-25-17-4-2-1-3-5-17/h6-9,16-17H,1-5,10-14H2,(H,21,24)
• InChIKey: VHYGQJCGVYXLNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohexylsulfanyl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(cyclohexylsulfanyl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[2-(cyclohexylthio)ethyl]-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.52248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2207328
• LogD (pH = 7.4): 1.328717
• Log P: 1.3303366
• 摩尔折射率: 100.6536 cm^3
• 极化性: 39.23354 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.09
• LOG S: -1.47
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7