2-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}-8-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 750027
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: n12c(nc(cc1=O)CN1C[C@@H]([C@H](CC1)CO)O)cc(cc2)C
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)Cc1cc(=O)n2c(n1)cc(cc2)C
• InChI: InChI=1S/C16H21N3O3/c1-11-2-5-19-15(6-11)17-13(7-16(19)22)8-18-4-3-12(10-20)14(21)9-18/h2,5-7,12,14,20-21H,3-4,8-10H2,1H3/t12-,14+/m1/s1
• InChIKey: XNSCDLRBDOSQDF-OCCSQVGLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}-8-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 2-{[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methyl}-8-methylpyrido[1,2-a]pyrimidin-4-one
• 别名: 2-{[(3R*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]methyl}-8-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 14.451134
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3303707
• LogD (pH = 7.4): -0.82952803
• Log P: -0.6093497
• 摩尔折射率: 86.1057 cm^3
• 极化性: 32.005333 Å^3
• 极化表面积: 76.37 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: 5
• 质子供体: 2
• Log P: 0.24
• LOG S: -2.93
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 3