(3S,4S)-1-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}-4-methylpiperidine-3,4-diol

• ChemBase编号: 794384
• 分子式: C15H25N3O2S
• 平均质量: 311.4429
• 单一同位素质量: 311.16674806
• SMILES: N1(C[C@@H]([C@](CC1)(O)C)O)Cc1cnc(nc1)SCCCC
• Canonical SMILES: CCCCSc1ncc(cn1)CN1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C15H25N3O2S/c1-3-4-7-21-14-16-8-12(9-17-14)10-18-6-5-15(2,20)13(19)11-18/h8-9,13,19-20H,3-7,10-11H2,1-2H3/t13-,15-/m0/s1
• InChIKey: YZPMKGFNLMDZIA-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4S)-1-{[2-(butylsulfanyl)pyrimidin-5-yl]methyl}-4-methylpiperidine-3,4-diol
• 别名: (3S*,4S*)-1-{[2-(butylthio)pyrimidin-5-yl]methyl}-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.479732
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.10122981
• LogD (pH = 7.4): 1.3278455
• Log P: 1.4265981
• 摩尔折射率: 87.3523 cm^3
• 极化性: 33.909218 Å^3
• 极化表面积: 69.48 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: 2
• Log P: 1.3
• LOG S: -1.57
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6