4,7,7-trimethyl-N-(2-methylquinolin-8-yl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 193141
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)Nc1c2nc(ccc2ccc1)C
• Canonical SMILES: Cc1ccc2c(n1)c(ccc2)NC(=O)C12CCC(C2(C)C)(C(=O)C1)C
• InChI: InChI=1S/C21H24N2O2/c1-13-8-9-14-6-5-7-15(17(14)22-13)23-18(25)21-11-10-20(4,16(24)12-21)19(21,2)3/h5-9H,10-12H2,1-4H3,(H,23,25)
• InChIKey: NCGLJRQRWRTXEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,7,7-trimethyl-N-(2-methylquinolin-8-yl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: 4,7,7-trimethyl-N-(2-methylquinolin-8-yl)-3-oxobicyclo[2.2.1]heptane-1-carboxamide

登记号

• PubChem SID: 164249051
• PubChem CID: 2929275

理论计算性质

• Acid pKa: 12.136088
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7533054
• LogD (pH = 7.4): 3.7678554
• Log P: 3.768052
• 摩尔折射率: 97.4744 cm^3
• 极化性: 38.790733 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