(1S,9R)-11-({4-oxo-6-phenyl-3H,4H-thieno[2,3-d]pyrimidin-2-yl}methyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 227729
• 分子式: C24H22N4O2S
• 平均质量: 430.52208
• 单一同位素质量: 430.14634696
• SMILES: c12c(c(=O)[nH]c(n1)CN1C[C@H]3c4n(c(=O)ccc4)C[C@H](C3)C1)cc(s2)c1ccccc1
• Canonical SMILES: O=c1[nH]c(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)nc2c1cc(s2)c1ccccc1
• InChI: InChI=1S/C24H22N4O2S/c29-22-8-4-7-19-17-9-15(12-28(19)22)11-27(13-17)14-21-25-23(30)18-10-20(31-24(18)26-21)16-5-2-1-3-6-16/h1-8,10,15,17H,9,11-14H2,(H,25,26,30)
• InChIKey: OEAJDEQUUFMIJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-({4-oxo-6-phenyl-3H,4H-thieno[2,3-d]pyrimidin-2-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1S,9R)-11-({4-oxo-6-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl}methyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164283639
• PubChem CID: 71754850

理论计算性质

• Acid pKa: 9.301708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3558376
• LogD (pH = 7.4): 2.1329026
• Log P: 2.1683333
• 摩尔折射率: 124.2398 cm^3
• 极化性: 46.775375 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

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds