(3S,4S)-1-[2-(benzylsulfanyl)-4-hydroxypyrimidine-5-carbonyl]-4-methylpiperidine-3,4-diol

• ChemBase编号: 560833
• 分子式: C18H21N3O4S
• 平均质量: 375.44204
• 单一同位素质量: 375.12527717
• SMILES: c1(C(=O)N2C[C@@H]([C@](CC2)(O)C)O)c(nc(nc1)SCc1ccccc1)O
• Canonical SMILES: O[C@H]1CN(CC[C@]1(C)O)C(=O)c1cnc(nc1O)SCc1ccccc1
• InChI: InChI=1S/C18H21N3O4S/c1-18(25)7-8-21(10-14(18)22)16(24)13-9-19-17(20-15(13)23)26-11-12-5-3-2-4-6-12/h2-6,9,14,22,25H,7-8,10-11H2,1H3,(H,19,20,23)/t14-,18-/m0/s1
• InChIKey: PNJIZFQPLPHUBO-KSSFIOAISA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[2-(benzylsulfanyl)-4-hydroxypyrimidine-5-carbonyl]-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-[2-(benzylsulfanyl)-4-hydroxypyrimidine-5-carbonyl]-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-{[2-(benzylthio)-4-hydroxypyrimidin-5-yl]carbonyl}-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 10.924844
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.1246548
• LogD (pH = 7.4): 2.1245322
• Log P: 2.12466
• 摩尔折射率: 100.7148 cm^3
• 极化性: 38.10508 Å^3
• 极化表面积: 106.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.88
• LOG S: -2.69
• 极化表面积: 106.78 Å^2
• 可自由旋转的化学键: 4