2'-butyl-N-(2-methoxyethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxamide

• ChemBase编号: 225225
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C2(C(c3c(C1=O)cccc3)C(=O)NCCOC)CCCCC2)CCCC
• Canonical SMILES: CCCCN1C(=O)c2ccccc2C(C21CCCCC2)C(=O)NCCOC
• InChI: InChI=1S/C22H32N2O3/c1-3-4-15-24-21(26)18-11-7-6-10-17(18)19(20(25)23-14-16-27-2)22(24)12-8-5-9-13-22/h6-7,10-11,19H,3-5,8-9,12-16H2,1-2H3,(H,23,25)
• InChIKey: UKTNLSIWEUZPHE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281135
• PubChem CID: 56723769

理论计算性质

• Acid pKa: 15.548886
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.106468
• LogD (pH = 7.4): 3.1064749
• Log P: 3.1064749
• 摩尔折射率: 106.8651 cm^3
• 极化性: 41.222626 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 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