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

• ChemBase编号: 225292
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: N1(C2(C(c3c(C1=O)cccc3)C(=O)NCCCOC)CCCCC2)CC(C)C
• Canonical SMILES: COCCCNC(=O)C1c2ccccc2C(=O)N(C21CCCCC2)CC(C)C
• InChI: InChI=1S/C23H34N2O3/c1-17(2)16-25-22(27)19-11-6-5-10-18(19)20(21(26)24-14-9-15-28-3)23(25)12-7-4-8-13-23/h5-6,10-11,17,20H,4,7-9,12-16H2,1-3H3,(H,24,26)
• InChIKey: SSQWMEIREALGRY-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281202
• PubChem CID: 56763507

理论计算性质

• Acid pKa: 15.671104
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0868254
• LogD (pH = 7.4): 3.0868387
• Log P: 3.0868387
• 摩尔折射率: 111.6011 cm^3
• 极化性: 43.0633 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