(3S,4S)-1-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-4-(dimethylamino)pyrrolidin-3-ol

• ChemBase编号: 377197
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: N1(C[C@@H]([C@H](C1)O)N(C)C)Cc1cnc(nc1)SCc1ccccc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1O)Cc1cnc(nc1)SCc1ccccc1)C
• InChI: InChI=1S/C18H24N4OS/c1-21(2)16-11-22(12-17(16)23)10-15-8-19-18(20-9-15)24-13-14-6-4-3-5-7-14/h3-9,16-17,23H,10-13H2,1-2H3/t16-,17-/m0/s1
• InChIKey: FLIUCOZALFNGDX-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-4-(dimethylamino)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}-4-(dimethylamino)pyrrolidin-3-ol
• 别名: (3S*,4S*)-1-{[2-(benzylthio)pyrimidin-5-yl]methyl}-4-(dimethylamino)pyrrolidin-3-ol

理论计算性质

Provided by Chembridge

• Log P: 1.1
• LOG S: -1.64
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 100.3145 cm^3
• 极化性: 38.885586 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.186001
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9698068
• LogD (pH = 7.4): 0.6620949
• Log P: 2.1953824