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

• ChemBase编号: 626740
• 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)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)NCCSC1CCCCC1
• InChI: InChI=1S/C19H27N3O2S/c23-18-11-16(14-22(18)13-15-5-4-8-20-12-15)19(24)21-9-10-25-17-6-2-1-3-7-17/h4-5,8,12,16-17H,1-3,6-7,9-11,13-14H2,(H,21,24)
• InChIKey: IJWHTRHYWBACSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.524355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2580624
• LogD (pH = 7.4): 1.329327
• Log P: 1.3303366
• 摩尔折射率: 100.6536 cm^3
• 极化性: 39.23379 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