N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-(methylsulfanyl)pyridine-3-carboxamide

• ChemBase编号: 658643
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: N1(C(=O)CC(NC(=O)c2c(nccc2)SC)C1)CC1CCCCC1
• Canonical SMILES: CSc1ncccc1C(=O)NC1CC(=O)N(C1)CC1CCCCC1
• InChI: InChI=1S/C18H25N3O2S/c1-24-18-15(8-5-9-19-18)17(23)20-14-10-16(22)21(12-14)11-13-6-3-2-4-7-13/h5,8-9,13-14H,2-4,6-7,10-12H2,1H3,(H,20,23)
• InChIKey: MIUIPYQZPRXQQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-(methylsulfanyl)pyridine-3-carboxamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]-2-(methylsulfanyl)pyridine-3-carboxamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]-2-(methylthio)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.53016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4102128
• LogD (pH = 7.4): 2.4104915
• Log P: 2.4104953
• 摩尔折射率: 96.7944 cm^3
• 极化性: 37.186367 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.45
• LOG S: -4.17
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4