(1S,9R)-11-[(6-fluoro-4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase编号: 228078
• 分子式: C20H19FN4O2
• 平均质量: 366.3888632
• 单一同位素质量: 366.14920409
• SMILES: n12c([C@@H]3CN(Cc4[nH]c(=O)c5c(n4)ccc(c5)F)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Fc1ccc2c(c1)c(=O)[nH]c(n2)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H19FN4O2/c21-14-4-5-16-15(7-14)20(27)23-18(22-16)11-24-8-12-6-13(10-24)17-2-1-3-19(26)25(17)9-12/h1-5,7,12-13H,6,8-11H2,(H,22,23,27)
• InChIKey: QASGZRYGXBADHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1S,9R)-11-[(6-fluoro-4-oxo-3,4-dihydroquinazolin-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-[(6-fluoro-4-oxo-3H-quinazolin-2-yl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164283988
• PubChem CID: 71755195

理论计算性质

• Acid pKa: 9.581935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30176064
• LogD (pH = 7.4): 0.66745085
• Log P: 0.7206658
• 摩尔折射率: 103.2702 cm^3
• 极化性: 36.845474 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