(3R,4S)-3,4-dimethyl-1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperidin-4-ol

• ChemBase编号: 443911
• 分子式: C13H19N3O2S
• 平均质量: 281.37386
• 单一同位素质量: 281.11979786
• SMILES: N1(C(=O)c2cnc(nc2)SC)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C13H19N3O2S/c1-9-8-16(5-4-13(9,2)18)11(17)10-6-14-12(19-3)15-7-10/h6-7,9,18H,4-5,8H2,1-3H3/t9-,13+/m1/s1
• InChIKey: WUIGKBWGYJFLLD-RNCFNFMXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3,4-dimethyl-1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperidin-4-ol
• IUPAC传统名: (3R,4S)-3,4-dimethyl-1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperidin-4-ol
• 别名: (3R*,4S*)-3,4-dimethyl-1-{[2-(methylthio)pyrimidin-5-yl]carbonyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.716353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73268795
• LogD (pH = 7.4): 0.7326908
• Log P: 0.7326909
• 摩尔折射率: 77.0779 cm^3
• 极化性: 29.103357 Å^3
• 极化表面积: 66.32 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: 1
• Log P: 0.35
• LOG S: -2.86
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2