N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide

• ChemBase编号: 331097
• 分子式: C20H25N3OS
• 平均质量: 355.497
• 单一同位素质量: 355.17183344
• SMILES: C(=O)(C(N1CCCC1)c1cnccc1)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)C(c1cccnc1)N1CCCC1)C
• InChI: InChI=1S/C20H25N3OS/c1-22(15-16-7-5-9-18(13-16)25-2)20(24)19(23-11-3-4-12-23)17-8-6-10-21-14-17/h5-10,13-14,19H,3-4,11-12,15H2,1-2H3
• InChIKey: YWGOXTPRWHOFCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• IUPAC传统名: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)acetamide
• 别名: N-methyl-N-[3-(methylthio)benzyl]-2-(3-pyridinyl)-2-(1-pyrrolidinyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.86513853
• LogD (pH = 7.4): 2.4712787
• Log P: 2.785807
• 摩尔折射率: 104.8018 cm^3
• 极化性: 40.649033 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 2.04
• LOG S: -2.23
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6