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

• ChemBase编号: 216988
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C21H20N4O3/c26-19-7-3-6-18-15-8-14(10-25(18)19)9-23(11-15)20(27)12-24-13-22-17-5-2-1-4-16(17)21(24)28/h1-7,13-15H,8-12H2
• InChIKey: OLWKFBVZTBRIKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9R)-11-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC传统名: (1R,9R)-11-[2-(4-oxoquinazolin-3-yl)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

登记号

• PubChem SID: 164272898
• PubChem CID: 16407135

理论计算性质

• Acid pKa: 16.229757
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.021303618
• LogD (pH = 7.4): -0.020178812
• Log P: -0.02016445
• 摩尔折射率: 107.7312 cm^3
• 极化性: 38.698467 Å^3
• 极化表面积: 73.29 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

• 简要说明: Diastereomers
• 分类: Derivatives & analogs of Natural Compounds