N-[(3S,4R)-1-{[2-(methylsulfanyl)phenyl]methyl}-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 684310
• 分子式: C17H26N2OS
• 平均质量: 306.46614
• 单一同位素质量: 306.17658446
• SMILES: N1(Cc2c(SC)cccc2)C[C@@H](NC(=O)C)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)Cc1ccccc1SC
• InChI: InChI=1S/C17H26N2OS/c1-4-7-14-10-19(12-16(14)18-13(2)20)11-15-8-5-6-9-17(15)21-3/h5-6,8-9,14,16H,4,7,10-12H2,1-3H3,(H,18,20)/t14-,16-/m1/s1
• InChIKey: LPZOBPKFUWQGOF-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-1-{[2-(methylsulfanyl)phenyl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-1-{[2-(methylsulfanyl)phenyl]methyl}-4-propylpyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-1-[2-(methylthio)benzyl]-4-propyl-3-pyrrolidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.895888
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.09009394
• LogD (pH = 7.4): 1.6354852
• Log P: 2.8813853
• 摩尔折射率: 90.9382 cm^3
• 极化性: 35.642845 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.72
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6