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

• ChemBase编号: 225120
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: N1(C(=O)c2c(C(C31CCCCC3)C(=O)Nc1ccc(C(=O)N)cc1)cccc2)C(CC)C
• Canonical SMILES: CCC(N1C(=O)c2ccccc2C(C21CCCCC2)C(=O)Nc1ccc(cc1)C(=O)N)C
• InChI: InChI=1S/C26H31N3O3/c1-3-17(2)29-25(32)21-10-6-5-9-20(21)22(26(29)15-7-4-8-16-26)24(31)28-19-13-11-18(12-14-19)23(27)30/h5-6,9-14,17,22H,3-4,7-8,15-16H2,1-2H3,(H2,27,30)(H,28,31)
• InChIKey: BCXFUQOFNOIJKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2'-(butan-2-yl)-N-(4-carbamoylphenyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide
• IUPAC传统名: N-(4-carbamoylphenyl)-1'-oxo-2'-(sec-butyl)-4'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide

登记号

• PubChem SID: 164281030
• PubChem CID: 56723689

理论计算性质

• Acid pKa: 13.18112
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.993655
• LogD (pH = 7.4): 3.9936647
• Log P: 3.9936655
• 摩尔折射率: 126.2762 cm^3
• 极化性: 47.419296 Å^3
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

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