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

• ChemBase编号: 466829
• 分子式: C17H22N4O4S
• 平均质量: 378.44598
• 单一同位素质量: 378.1361762
• SMILES: n12c(nc(cc1=O)CN1[C@H]3CN(S(=O)(=O)C)C[C@@H](C1)CC3)c(ccc2)O
• Canonical SMILES: Oc1cccn2c1nc(CN1C[C@H]3CC[C@@H]1CN(C3)S(=O)(=O)C)cc2=O
• InChI: InChI=1S/C17H22N4O4S/c1-26(24,25)20-9-12-4-5-14(11-20)19(8-12)10-13-7-16(23)21-6-2-3-15(22)17(21)18-13/h2-3,6-7,12,14,22H,4-5,8-11H2,1H3/t12-,14-/m1/s1
• InChIKey: BHZYLEXHZAGBGC-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: 9-hydroxy-2-{[(1R,5R)-3-methanesulfonyl-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-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyrido[1,2-a]pyrimidin-4-one
• 别名: 9-hydroxy-2-{[(1R*,5R*)-3-(methylsulfonyl)-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: 9.549857
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8179415
• LogD (pH = 7.4): -0.77016413
• Log P: -0.70570993
• 摩尔折射率: 99.7298 cm^3
• 极化性: 37.867622 Å^3
• 极化表面积: 93.52 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: 6
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.71
• 极化表面积: 95.22 Å^2
• 可自由旋转的化学键: 2