1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}-2,3-dihydro-1H-indole

• ChemBase编号: 196581
• 分子式: C19H23NO
• 平均质量: 281.39202
• 单一同位素质量: 281.17796436
• SMILES: C12(C(=O)N3c4c(CC3)cccc4)C(=C)C(C(C1)CC2)(C)C
• Canonical SMILES: O=C(C12CCC(C1)C(C2=C)(C)C)N1CCc2c1cccc2
• InChI: InChI=1S/C19H23NO/c1-13-18(2,3)15-8-10-19(13,12-15)17(21)20-11-9-14-6-4-5-7-16(14)20/h4-7,15H,1,8-12H2,2-3H3
• InChIKey: QTGMJZNXKBXVIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}-2,3-dihydro-1H-indole
• IUPAC传统名: 1-{3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl}-2,3-dihydroindole

登记号

• PubChem SID: 164252491
• PubChem CID: 2950902

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.6895912
• LogD (pH = 7.4): 3.6895914
• Log P: 3.6895914
• 摩尔折射率: 84.5449 cm^3
• 极化性: 33.053154 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 1
• 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