4-{[3-(6-oxo-1,6-dihydropyrimidin-4-yl)piperidin-1-yl]methyl}-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

• ChemBase编号: 588701
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n12c(=O)cc(c3c1c(CCC2)ccc3)CN1CC(c2cc(=O)[nH]cn2)CCC1
• Canonical SMILES: O=c1[nH]cnc(c1)C1CCCN(C1)Cc1cc(=O)n2c3c1cccc3CCC2
• InChI: InChI=1S/C22H24N4O2/c27-20-11-19(23-14-24-20)16-6-2-8-25(12-16)13-17-10-21(28)26-9-3-5-15-4-1-7-18(17)22(15)26/h1,4,7,10-11,14,16H,2-3,5-6,8-9,12-13H2,(H,23,24,27)
• InChIKey: LKEOZXBKJSRLQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(6-oxo-1,6-dihydropyrimidin-4-yl)piperidin-1-yl]methyl}-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• IUPAC传统名: 4-{[3-(6-oxo-1H-pyrimidin-4-yl)piperidin-1-yl]methyl}-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraen-2-one
• 别名: 7-{[3-(6-oxo-1,6-dihydropyrimidin-4-yl)piperidin-1-yl]methyl}-2,3-dihydro-1H,5H-pyrido[3,2,1-ij]quinolin-5-one

理论计算性质

JChem

• Acid pKa: 9.559825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8828955
• LogD (pH = 7.4): -0.27615482
• Log P: 0.89895505
• 摩尔折射率: 110.2011 cm^3
• 极化性: 41.121002 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.77
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3