2-(methylsulfanyl)-N-[(3R,4S)-4-propyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 461538
• 分子式: C16H25N3OS
• 平均质量: 307.4542
• 单一同位素质量: 307.17183344
• SMILES: N1(C[C@H](NC(=O)CSC)[C@H](C1)CCC)Cc1cnccc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CSC)Cc1cccnc1
• InChI: InChI=1S/C16H25N3OS/c1-3-5-14-10-19(9-13-6-4-7-17-8-13)11-15(14)18-16(20)12-21-2/h4,6-8,14-15H,3,5,9-12H2,1-2H3,(H,18,20)/t14-,15-/m0/s1
• InChIKey: WXVWMTNTDGUOLI-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-N-[(3R,4S)-4-propyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: 2-(methylsulfanyl)-N-[(3R,4S)-4-propyl-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide
• 别名: 2-(methylthio)-N-[(3R*,4S*)-4-propyl-1-(3-pyridinylmethyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.42591
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.66775256
• LogD (pH = 7.4): 1.0721848
• Log P: 1.6490704
• 摩尔折射率: 88.5026 cm^3
• 极化性: 34.752686 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 1.35
• LOG S: -1.29
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7