(4S)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

• ChemBase编号: 858298
• 分子式: C16H27N3O2S
• 平均质量: 325.46948
• 单一同位素质量: 325.18239812
• SMILES: C1([C@](CCN(C1)Cc1cnc(nc1)SCC)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)Cc1cnc(nc1)SCC
• InChI: InChI=1S/C16H27N3O2S/c1-5-22-14-17-8-13(9-18-14)10-19-7-6-16(20,12-21-4)15(2,3)11-19/h8-9,20H,5-7,10-12H2,1-4H3/t16-/m1/s1
• InChIKey: WITWSWSVOJHUJX-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-{[2-(ethylsulfanyl)pyrimidin-5-yl]methyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
• 别名: (4S*)-1-{[2-(ethylthio)pyrimidin-5-yl]methyl}-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.548405
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.035477817
• LogD (pH = 7.4): 1.4839622
• Log P: 1.7176933
• 摩尔折射率: 92.1844 cm^3
• 极化性: 35.820908 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: 1.25
• LOG S: -1.63
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 6