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

• ChemBase编号: 412947
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: n12c(nc(cc1=O)CN1C[C@H]([C@@](CC1)(C1CCC1)O)C)sc(c2)C
• Canonical SMILES: Cc1cn2c(s1)nc(cc2=O)CN1CC[C@@]([C@@H](C1)C)(O)C1CCC1
• InChI: InChI=1S/C18H25N3O2S/c1-12-9-20(7-6-18(12,23)14-4-3-5-14)11-15-8-16(22)21-10-13(2)24-17(21)19-15/h8,10,12,14,23H,3-7,9,11H2,1-2H3/t12-,18+/m1/s1
• InChIKey: JEQPMUVGTZQIPU-XIKOKIGWSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]methyl}-2-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• IUPAC传统名: 7-{[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]methyl}-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• 别名: 7-{[(3R*,4R*)-4-cyclobutyl-4-hydroxy-3-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: 14.281128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.20447896
• LogD (pH = 7.4): 1.7343669
• Log P: 1.9761986
• 摩尔折射率: 99.2039 cm^3
• 极化性: 37.66173 Å^3
• 极化表面积: 56.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.72
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 3