N-{[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl}-2-(methylsulfanyl)pyridine-3-carboxamide

• ChemBase编号: 679645
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: c1(C(=O)NCC2CN(CC(C)(C)C)CC2)c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)NCC1CCN(C1)CC(C)(C)C
• InChI: InChI=1S/C17H27N3OS/c1-17(2,3)12-20-9-7-13(11-20)10-19-15(21)14-6-5-8-18-16(14)22-4/h5-6,8,13H,7,9-12H2,1-4H3,(H,19,21)
• InChIKey: QWCSHMNBJAHHJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl}-2-(methylsulfanyl)pyridine-3-carboxamide
• IUPAC传统名: N-{[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl}-2-(methylsulfanyl)pyridine-3-carboxamide
• 别名: N-{[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]methyl}-2-(methylthio)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.436534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6647135
• LogD (pH = 7.4): 0.47483444
• Log P: 2.7592633
• 摩尔折射率: 94.6602 cm^3
• 极化性: 36.382263 Å^3
• 极化表面积: 45.23 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: 3.38
• LOG S: -4.43
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6