5-bromo-1-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-2,3-dihydro-1H-indole-2,3-dione

• ChemBase编号: 199022
• 分子式: C20H18BrN3O3
• 平均质量: 428.27922
• 单一同位素质量: 427.05315345
• SMILES: N1(C(=O)C(=O)c2c1ccc(c2)Br)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: Brc1ccc2c(c1)C(=O)C(=O)N2CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H18BrN3O3/c21-14-4-5-17-15(7-14)19(26)20(27)24(17)11-22-8-12-6-13(10-22)16-2-1-3-18(25)23(16)9-12/h1-5,7,12-13H,6,8-11H2
• InChIKey: MSRCTMFGFIANPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-1-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-2,3-dihydro-1H-indole-2,3-dione
• IUPAC传统名: 5-bromo-1-{[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}indole-2,3-dione

登记号

• PubChem SID: 164254932
• PubChem CID: 1754032

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2342596
• LogD (pH = 7.4): 1.6181904
• Log P: 1.6261326
• 摩尔折射率: 106.2772 cm^3
• 极化性: 39.515198 Å^3
• 极化表面积: 60.93 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