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

• ChemBase编号: 224433
• 分子式: C24H36N2O4
• 平均质量: 416.55364
• 单一同位素质量: 416.26750764
• SMILES: N1(C2(C(c3c(C1=O)cccc3)C(=O)NCCCOC(C)C)CCCCC2)CCOC
• Canonical SMILES: COCCN1C(=O)c2ccccc2C(C21CCCCC2)C(=O)NCCCOC(C)C
• InChI: InChI=1S/C24H36N2O4/c1-18(2)30-16-9-14-25-22(27)21-19-10-5-6-11-20(19)23(28)26(15-17-29-3)24(21)12-7-4-8-13-24/h5-6,10-11,18,21H,4,7-9,12-17H2,1-3H3,(H,25,27)
• InChIKey: CHAAWSROJSCJEV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280343
• PubChem CID: 51052378

理论计算性质

• Acid pKa: 15.617566
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5689402
• LogD (pH = 7.4): 2.568943
• Log P: 2.568943
• 摩尔折射率: 118.0678 cm^3
• 极化性: 45.603336 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 9
• 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