1-{[2'-(2-methoxyethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-yl]carbonyl}piperidine-4-carboxamide

• ChemBase编号: 224427
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: C1(C2(N(C(=O)c3c1cccc3)CCOC)CCCCC2)C(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: COCCN1C(=O)c2ccccc2C(C21CCCCC2)C(=O)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C24H33N3O4/c1-31-16-15-27-22(29)19-8-4-3-7-18(19)20(24(27)11-5-2-6-12-24)23(30)26-13-9-17(10-14-26)21(25)28/h3-4,7-8,17,20H,2,5-6,9-16H2,1H3,(H2,25,28)
• InChIKey: DBHWFODTNHDYEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2'-(2-methoxyethyl)-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-yl]carbonyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{[2'-(2-methoxyethyl)-1'-oxo-4'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-yl]carbonyl}piperidine-4-carboxamide

登记号

• PubChem SID: 164280337
• PubChem CID: 51052373

理论计算性质

• Acid pKa: 15.796688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2724166
• LogD (pH = 7.4): 1.2724199
• Log P: 1.27242
• 摩尔折射率: 118.0923 cm^3
• 极化性: 45.40898 Å^3
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 5
• 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