4,7,7-trimethyl-3-oxo-N-(quinolin-8-yl)bicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 192963
• 分子式: C20H22N2O2
• 平均质量: 322.40088
• 单一同位素质量: 322.16812795
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)Nc1c2ncccc2ccc1
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)C1)C)Nc1cccc2c1nccc2
• InChI: InChI=1S/C20H22N2O2/c1-18(2)19(3)9-10-20(18,12-15(19)23)17(24)22-14-8-4-6-13-7-5-11-21-16(13)14/h4-8,11H,9-10,12H2,1-3H3,(H,22,24)
• InChIKey: VJMCVXHADRXLPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,7,7-trimethyl-3-oxo-N-(quinolin-8-yl)bicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: 4,7,7-trimethyl-3-oxo-N-(quinolin-8-yl)bicyclo[2.2.1]heptane-1-carboxamide

登记号

• PubChem SID: 164248873
• PubChem CID: 4991885

理论计算性质

• Acid pKa: 12.137679
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6332664
• LogD (pH = 7.4): 3.636631
• Log P: 3.6366818
• 摩尔折射率: 92.8829 cm^3
• 极化性: 37.026085 Å^3
• 极化表面积: 59.06 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