7-{[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

• ChemBase编号: 575150
• 分子式: C14H19N3O3S
• 平均质量: 309.38396
• 单一同位素质量: 309.11471248
• SMILES: n12c(nc(cc1=O)CN1C[C@@H]([C@](CC1)(O)C)O)sc(c2)C
• Canonical SMILES: Cc1cn2c(s1)nc(cc2=O)CN1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C14H19N3O3S/c1-9-6-17-12(19)5-10(15-13(17)21-9)7-16-4-3-14(2,20)11(18)8-16/h5-6,11,18,20H,3-4,7-8H2,1-2H3/t11-,14-/m0/s1
• InChIKey: LVOWSMQEQFQTTE-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 7-{[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 7-{[(3S*,4S*)-3,4-dihydroxy-4-methylpiperidin-1-yl]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one

理论计算性质

JChem

• Acid pKa: 13.479671
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0947136
• LogD (pH = 7.4): -0.11237225
• Log P: -0.061757687
• 摩尔折射率: 84.0902 cm^3
• 极化性: 31.676847 Å^3
• 极化表面积: 76.37 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: 5
• 质子供体: 2
• Log P: -0.81
• LOG S: -2.08
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 2