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

• ChemBase编号: 225534
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: N1(C(=O)c2c(C(C31CCCCC3)C(=O)NCCCOC)cccc2)C(CC)C
• Canonical SMILES: COCCCNC(=O)C1c2ccccc2C(=O)N(C21CCCCC2)C(CC)C
• InChI: InChI=1S/C23H34N2O3/c1-4-17(2)25-22(27)19-12-7-6-11-18(19)20(21(26)24-15-10-16-28-3)23(25)13-8-5-9-14-23/h6-7,11-12,17,20H,4-5,8-10,13-16H2,1-3H3,(H,24,26)
• InChIKey: LRCZQWFTWFLRIR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164281444
• PubChem CID: 56763722

理论计算性质

• Acid pKa: 15.670908
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1384304
• LogD (pH = 7.4): 3.1384408
• Log P: 3.138441
• 摩尔折射率: 111.5483 cm^3
• 极化性: 43.063274 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