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

• ChemBase编号: 525394
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n12c(nc(cc1=O)CN1C[C@@H]3N(C[C@H](C1)CC3)CCOC)c(ccc2)O
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1cc(=O)n2c(n1)c(O)ccc2
• InChI: InChI=1S/C19H26N4O3/c1-26-8-7-22-11-14-4-5-16(22)13-21(10-14)12-15-9-18(25)23-6-2-3-17(24)19(23)20-15/h2-3,6,9,14,16,24H,4-5,7-8,10-13H2,1H3/t14-,16+/m0/s1
• InChIKey: BDWDYRCTBQZBPI-GOEBONIOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.90262
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.8100445
• LogD (pH = 7.4): -1.294783
• Log P: -5.574413E-4
• 摩尔折射率: 102.9011 cm^3
• 极化性: 38.39552 Å^3
• 极化表面积: 68.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.41
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5