N-methyl-2-(methylsulfanyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 509304
• 分子式: C19H23N3OS
• 平均质量: 341.47042
• 单一同位素质量: 341.15618337
• SMILES: C(=O)(c1c(nccc1)SC)N(CC1CN(c2ccccc2)CC1)C
• Canonical SMILES: CSc1ncccc1C(=O)N(CC1CCN(C1)c1ccccc1)C
• InChI: InChI=1S/C19H23N3OS/c1-21(19(23)17-9-6-11-20-18(17)24-2)13-15-10-12-22(14-15)16-7-4-3-5-8-16/h3-9,11,15H,10,12-14H2,1-2H3
• InChIKey: RRUCAHCHONOVKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylsulfanyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-2-(methylsulfanyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]pyridine-3-carboxamide
• 别名: N-methyl-2-(methylthio)-N-[(1-phenyl-3-pyrrolidinyl)methyl]nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.099965
• LogD (pH = 7.4): 3.2494748
• Log P: 3.2517557
• 摩尔折射率: 101.9131 cm^3
• 极化性: 38.2258 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.62
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5