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

• ChemBase编号: 225368
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: N1(C(=O)c2c(C(C31CCCCC3)C(=O)NC(C)C)cccc2)C(CC)C
• Canonical SMILES: CCC(N1C(=O)c2ccccc2C(C21CCCCC2)C(=O)NC(C)C)C
• InChI: InChI=1S/C22H32N2O2/c1-5-16(4)24-21(26)18-12-8-7-11-17(18)19(20(25)23-15(2)3)22(24)13-9-6-10-14-22/h7-8,11-12,15-16,19H,5-6,9-10,13-14H2,1-4H3,(H,23,25)
• InChIKey: QYESQEDVDNPDIU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281278
• PubChem CID: 56763574

理论计算性质

• Acid pKa: 15.637021
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8988292
• LogD (pH = 7.4): 3.8988397
• Log P: 3.8988397
• 摩尔折射率: 104.8068 cm^3
• 极化性: 40.529686 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 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