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

• ChemBase编号: 583463
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: n12c(nc(cc1=O)CN1[C@H]3CN(S(=O)(=O)C)C[C@@H](C1)CC3)c(ccc2)C
• Canonical SMILES: Cc1cccn2c1nc(CN1C[C@H]3CC[C@@H]1CN(C3)S(=O)(=O)C)cc2=O
• InChI: InChI=1S/C18H24N4O3S/c1-13-4-3-7-22-17(23)8-15(19-18(13)22)11-20-9-14-5-6-16(20)12-21(10-14)26(2,24)25/h3-4,7-8,14,16H,5-6,9-12H2,1-2H3/t14-,16-/m1/s1
• InChIKey: XKEVMEUMBWPBKI-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-9-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC传统名: 2-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-9-methylpyrido[1,2-a]pyrimidin-4-one
• 别名: 9-methyl-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

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.261332
• LogD (pH = 7.4): -0.13774136
• Log P: -0.063335076
• 摩尔折射率: 102.1195 cm^3
• 极化性: 39.046284 Å^3
• 极化表面积: 73.29 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: 0
• Log P: 1.7
• LOG S: -3.4
• 极化表面积: 74.99 Å^2
• 可自由旋转的化学键: 2