N-[(3S,4R)-4-(4-methylphenyl)-1-[3-(methylsulfanyl)propanoyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 741447
• 分子式: C17H24N2O2S
• 平均质量: 320.44966
• 单一同位素质量: 320.15584902
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C)C(=O)CCSC
• Canonical SMILES: CSCCC(=O)N1C[C@H]([C@@H](C1)c1ccc(cc1)C)NC(=O)C
• InChI: InChI=1S/C17H24N2O2S/c1-12-4-6-14(7-5-12)15-10-19(17(21)8-9-22-3)11-16(15)18-13(2)20/h4-7,15-16H,8-11H2,1-3H3,(H,18,20)/t15-,16+/m0/s1
• InChIKey: ZNSHMZNADTZFOC-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-[3-(methylsulfanyl)propanoyl]pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-[3-(methylsulfanyl)propanoyl]pyrrolidin-3-yl]acetamide
• 别名: N-{(3S*,4R*)-4-(4-methylphenyl)-1-[3-(methylthio)propanoyl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.826452
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5718206
• LogD (pH = 7.4): 1.5718207
• Log P: 1.5718207
• 摩尔折射率: 90.8533 cm^3
• 极化性: 35.25431 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.13
• LOG S: -3.36
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5