N-[(1-methylpyrrolidin-3-yl)methyl]-N'-[2-(methylsulfanyl)phenyl]butanediamide

• ChemBase编号: 776678
• 分子式: C17H25N3O2S
• 平均质量: 335.4643
• 单一同位素质量: 335.16674806
• SMILES: N(C(=O)CCC(=O)NCC1CN(CC1)C)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1NC(=O)CCC(=O)NCC1CCN(C1)C
• InChI: InChI=1S/C17H25N3O2S/c1-20-10-9-13(12-20)11-18-16(21)7-8-17(22)19-14-5-3-4-6-15(14)23-2/h3-6,13H,7-12H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: KIILKYQTCWASDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpyrrolidin-3-yl)methyl]-N'-[2-(methylsulfanyl)phenyl]butanediamide
• IUPAC传统名: N-[(1-methylpyrrolidin-3-yl)methyl]-N'-[2-(methylsulfanyl)phenyl]succinamide
• 别名: N-[(1-methylpyrrolidin-3-yl)methyl]-N'-[2-(methylthio)phenyl]succinamide

理论计算性质

JChem

• Acid pKa: 13.133115
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0618644
• LogD (pH = 7.4): -0.4943693
• Log P: 1.1651645
• 摩尔折射率: 96.8614 cm^3
• 极化性: 36.83434 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 0.79
• LOG S: -2.32
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7