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

• ChemBase编号: 227859
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: n12c([C@@H]3CN(Cc4nc5c(c(=O)[nH]4)scc5)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=c1[nH]c(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)nc2c1scc2
• InChI: InChI=1S/C18H18N4O2S/c23-16-3-1-2-14-12-6-11(8-22(14)16)7-21(9-12)10-15-19-13-4-5-25-17(13)18(24)20-15/h1-5,11-12H,6-10H2,(H,19,20,24)
• InChIKey: XVGKXIMOGBSQGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-({4-oxo-3H,4H-thieno[3,2-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-3H-thieno[3,2-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: 164283769
• PubChem CID: 71754977

理论计算性质

• Acid pKa: 8.97943
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23522627
• LogD (pH = 7.4): 0.45538548
• Log P: 0.49084523
• 摩尔折射率: 99.9437 cm^3
• 极化性: 35.859818 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 2
• 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