9-hydroxy-3-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase编号: 481508
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N1[C@H]2CN(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cnc2n(c1=O)cccc2O
• InChI: InChI=1S/C17H20N4O3/c1-19-8-11-4-5-12(10-19)21(9-11)17(24)13-7-18-15-14(22)3-2-6-20(15)16(13)23/h2-3,6-7,11-12,22H,4-5,8-10H2,1H3/t11-,12+/m0/s1
• InChIKey: DQNWABONJVHVHS-NWDGAFQWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.493009
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.94988
• LogD (pH = 7.4): -1.2047287
• Log P: -0.31749058
• 摩尔折射率: 90.4579 cm^3
• 极化性: 33.72689 Å^3
• 极化表面积: 76.45 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.71
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 1