N-[(3R,4S)-1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-4-propylpyrrolidin-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase编号: 629946
• 分子式: C18H29N3O2S
• 平均质量: 351.50676
• 单一同位素质量: 351.19804818
• SMILES: c1(c([nH]cc(c1=O)C)CN1C[C@H](NC(=O)CSC)[C@H](C1)CCC)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1NC(=O)CSC)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C18H29N3O2S/c1-5-6-14-8-21(10-16(14)20-17(22)11-24-4)9-15-13(3)18(23)12(2)7-19-15/h7,14,16H,5-6,8-11H2,1-4H3,(H,19,23)(H,20,22)/t14-,16-/m0/s1
• InChIKey: KYBVDAZMWGEBPX-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-[(3,5-dimethyl-4-oxo-1,4-dihydropyridin-2-yl)methyl]-4-propylpyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-[(3R,4S)-1-[(3,5-dimethyl-4-oxo-1H-pyridin-2-yl)methyl]-4-propylpyrrolidin-3-yl]-2-(methylsulfanyl)acetamide
• 别名: N-{(3R*,4S*)-1-[(3,5-dimethyl-4-oxo-1,4-dihydro-2-pyridinyl)methyl]-4-propyl-3-pyrrolidinyl}-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.831634
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.09663783
• LogD (pH = 7.4): 1.6334512
• Log P: 1.8808621
• 摩尔折射率: 101.479 cm^3
• 极化性: 38.94831 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.93
• LOG S: -3.41
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 7