9-hydroxy-2-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 369353
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n12c(nc(cc1=O)CN1[C@H]3CN(C[C@@H](C1)CC3)C1CCOCC1)c(ccc2)O
• Canonical SMILES: Oc1cccn2c1nc(CN1C[C@H]3CC[C@@H]1CN(C3)C1CCOCC1)cc2=O
• InChI: InChI=1S/C21H28N4O3/c26-19-2-1-7-25-20(27)10-16(22-21(19)25)13-23-11-15-3-4-18(23)14-24(12-15)17-5-8-28-9-6-17/h1-2,7,10,15,17-18,26H,3-6,8-9,11-14H2/t15-,18-/m1/s1
• InChIKey: KDDXSTBNQGMFOO-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-2-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 9-hydroxy-2-{[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrido[1,2-a]pyrimidin-4-one
• 别名: 9-hydroxy-2-{[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-4H-pyrido[1,2-a]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.791419
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.881129
• LogD (pH = 7.4): -0.834044
• Log P: 0.25166088
• 摩尔折射率: 110.3331 cm^3
• 极化性: 41.34861 Å^3
• 极化表面积: 68.61 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: 6
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.4
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 3