3-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidine-1-carbonyl]-9-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 760245
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N1C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)C(=O)c1cnc2n(c1=O)cccc2O
• InChI: InChI=1S/C19H23N3O4/c1-12-11-21(9-7-19(12,26)13-4-2-5-13)17(24)14-10-20-16-15(23)6-3-8-22(16)18(14)25/h3,6,8,10,12-13,23,26H,2,4-5,7,9,11H2,1H3/t12-,19+/m1/s1
• InChIKey: JHHDOUWBLNPYLC-BLVKFPJESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidine-1-carbonyl]-9-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 3-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidine-1-carbonyl]-9-hydroxypyrido[1,2-a]pyrimidin-4-one
• 别名: 3-{[(3R*,4R*)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]carbonyl}-9-hydroxy-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.45855
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4651443
• LogD (pH = 7.4): 0.46141475
• Log P: 0.46519235
• 摩尔折射率: 97.1597 cm^3
• 极化性: 36.516968 Å^3
• 极化表面积: 93.44 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: 0.59
• LOG S: -2.31
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 2