(3S,4S)-4-methyl-1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidine-3,4-diol

• ChemBase编号: 592193
• 分子式: C13H18N2O3S
• 平均质量: 282.35862
• 单一同位素质量: 282.10381345
• SMILES: C(=O)(N1C[C@@H]([C@](CC1)(O)C)O)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C13H18N2O3S/c1-13(18)5-7-15(8-10(13)16)12(17)9-4-3-6-14-11(9)19-2/h3-4,6,10,16,18H,5,7-8H2,1-2H3/t10-,13-/m0/s1
• InChIKey: BAGGSFNXZGLSGG-GWCFXTLKSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-{[2-(methylthio)pyridin-3-yl]carbonyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466088
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.18430659
• LogD (pH = 7.4): 0.18457823
• Log P: 0.18458207
• 摩尔折射率: 75.3049 cm^3
• 极化性: 28.7681 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.16
• LOG S: -2.43
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 2