(3R,4S)-4-({[2-(benzylsulfanyl)pyrimidin-5-yl]methyl}(methyl)amino)oxolan-3-ol

• ChemBase编号: 498471
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: c1(ncc(CN([C@@H]2[C@@H](O)COC2)C)cn1)SCc1ccccc1
• Canonical SMILES: CN([C@H]1COC[C@@H]1O)Cc1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C17H21N3O2S/c1-20(15-10-22-11-16(15)21)9-14-7-18-17(19-8-14)23-12-13-5-3-2-4-6-13/h2-8,15-16,21H,9-12H2,1H3/t15-,16-/m0/s1
• InChIKey: SHTRQVYNESUMNA-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.744327
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.56080544
• LogD (pH = 7.4): 1.9656522
• Log P: 2.1297622
• 摩尔折射率: 93.3389 cm^3
• 极化性: 36.20465 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.1
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6