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

• ChemBase编号: 328051
• 分子式: C17H27N3OS
• 平均质量: 321.48078
• 单一同位素质量: 321.1874835
• SMILES: N1(C[C@H](NC(=O)CSC)[C@H](C1)CCC)Cc1ncccc1C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CSC)Cc1ncccc1C
• InChI: InChI=1S/C17H27N3OS/c1-4-6-14-9-20(10-15-13(2)7-5-8-18-15)11-16(14)19-17(21)12-22-3/h5,7-8,14,16H,4,6,9-12H2,1-3H3,(H,19,21)/t14-,16-/m0/s1
• InChIKey: BAAZIGWQRUKXPB-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.509269
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.40112376
• LogD (pH = 7.4): 1.9682792
• Log P: 2.2439637
• 摩尔折射率: 93.0216 cm^3
• 极化性: 36.519363 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: 1.81
• LOG S: -1.79
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7