9-benzoyl-10-(1H-indol-3-yl)-14,14-dimethyl-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6-tetraen-12-one

• ChemBase编号: 187324
• 分子式: C30H27N3O2
• 平均质量: 461.55428
• 单一同位素质量: 461.21032712
• SMILES: N1(C(C2=C(Nc3c1cccc3)CC(CC2=O)(C)C)c1c[nH]c2c1cccc2)C(=O)c1ccccc1
• Canonical SMILES: O=C1CC(C)(C)CC2=C1C(N(C(=O)c1ccccc1)c1c(N2)cccc1)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H27N3O2/c1-30(2)16-24-27(26(34)17-30)28(21-18-31-22-13-7-6-12-20(21)22)33(25-15-9-8-14-23(25)32-24)29(35)19-10-4-3-5-11-19/h3-15,18,28,31-32H,16-17H2,1-2H3
• InChIKey: SMLFIUCOHLDJME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-benzoyl-10-(1H-indol-3-yl)-14,14-dimethyl-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6-tetraen-12-one
• IUPAC传统名: 9-benzoyl-10-(1H-indol-3-yl)-14,14-dimethyl-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6-tetraen-12-one

登记号

• PubChem SID: 164243234
• PubChem CID: 2883259

理论计算性质

• Acid pKa: 12.943826
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.8638554
• LogD (pH = 7.4): 4.863855
• Log P: 5.1529408
• 摩尔折射率: 140.2904 cm^3
• 极化性: 53.866177 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

产品相关信息

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