N-[(3R,4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-propylpyrrolidin-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 568750
• 分子式: C18H30N4OS
• 平均质量: 350.522
• 单一同位素质量: 350.2140326
• SMILES: N1(C[C@H](NC(=O)CSC)[C@H](C1)CCC)Cc1cnc(N(C)C)cc1
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CSC)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C18H30N4OS/c1-5-6-15-11-22(12-16(15)20-18(23)13-24-4)10-14-7-8-17(19-9-14)21(2)3/h7-9,15-16H,5-6,10-13H2,1-4H3,(H,20,23)/t15-,16-/m0/s1
• InChIKey: HPBHVDKPJKVCTC-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-propylpyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-propylpyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-((3R*,4S*)-1-{[6-(dimethylamino)-3-pyridinyl]methyl}-4-propyl-3-pyrrolidinyl)-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 15.255077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.018658174
• LogD (pH = 7.4): 1.7489395
• Log P: 2.3515718
• 摩尔折射率: 103.2447 cm^3
• 极化性: 39.574677 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.49
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8