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

• ChemBase编号: 837704
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1(c(=O)n2c(nc1)c(ccc2)O)C(=O)N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cnc2n(c1=O)cccc2O
• InChI: InChI=1S/C18H20N4O4/c1-11(23)20-8-12-4-5-13(10-20)22(9-12)18(26)14-7-19-16-15(24)3-2-6-21(16)17(14)25/h2-3,6-7,12-13,24H,4-5,8-10H2,1H3/t12-,13+/m0/s1
• InChIKey: YOIBXFAMEQLEIT-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.445781
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.83705515
• LogD (pH = 7.4): -0.84089524
• Log P: -0.8370054
• 摩尔折射率: 94.7291 cm^3
• 极化性: 35.29991 Å^3
• 极化表面积: 93.52 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: -0.83
• LOG S: -2.4
• 极化表面积: 95.22 Å^2
• 可自由旋转的化学键: 1