1'-oxo-2'-phenyl-N-(propan-2-yl)-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide

• ChemBase编号: 225772
• 分子式: C24H28N2O2
• 平均质量: 376.49132
• 单一同位素质量: 376.21507815
• SMILES: N1(C(=O)c2c(C(C31CCCCC3)C(=O)NC(C)C)cccc2)c1ccccc1
• Canonical SMILES: CC(NC(=O)C1c2ccccc2C(=O)N(C21CCCCC2)c1ccccc1)C
• InChI: InChI=1S/C24H28N2O2/c1-17(2)25-22(27)21-19-13-7-8-14-20(19)23(28)26(18-11-5-3-6-12-18)24(21)15-9-4-10-16-24/h3,5-8,11-14,17,21H,4,9-10,15-16H2,1-2H3,(H,25,27)
• InChIKey: QWNKCIOVTYAJMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-oxo-2'-phenyl-N-(propan-2-yl)-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide
• IUPAC传统名: N-isopropyl-1'-oxo-2'-phenyl-4'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide

登记号

• PubChem SID: 164281682
• PubChem CID: 71753544

理论计算性质

• Acid pKa: 15.41686
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.260893
• LogD (pH = 7.4): 4.260893
• Log P: 4.260893
• 摩尔折射率: 110.893 cm^3
• 极化性: 42.94618 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 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