1-{[(1R,9S)-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: 201657
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: N1(C(=O)C(=O)c2c1cccc2)CN1C[C@H]2c3n(c(=O)ccc3)C[C@H](C2)C1
• Canonical SMILES: O=C1c2ccccc2N(C1=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H19N3O3/c24-18-7-3-6-16-14-8-13(10-22(16)18)9-21(11-14)12-23-17-5-2-1-4-15(17)19(25)20(23)26/h1-7,13-14H,8-12H2/t13-,14+/m0/s1
• InChIKey: QFBSTUBKNGROJZ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(1R,9S)-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: 1-{[(1R,9S)-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: 164257567
• PubChem CID: 1761283

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38754946
• LogD (pH = 7.4): 0.84684056
• Log P: 0.85738
• 摩尔折射率: 98.6544 cm^3
• 极化性: 36.70011 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