3'-[4-(phenylamino)butyl]-2',3',5',6',7',8'-hexahydro-1'H-spiro[cyclohexane-1,4'-quinoline]-2'-one

• ChemBase编号: 183169
• 分子式: C24H34N2O
• 平均质量: 366.53956
• 单一同位素质量: 366.26711372
• SMILES: N1C(=O)C(C2(C3=C1CCCC3)CCCCC2)CCCCNc1ccccc1
• Canonical SMILES: O=C1NC2=C(C3(C1CCCCNc1ccccc1)CCCCC3)CCCC2
• InChI: InChI=1S/C24H34N2O/c27-23-21(14-7-10-18-25-19-11-3-1-4-12-19)24(16-8-2-9-17-24)20-13-5-6-15-22(20)26-23/h1,3-4,11-12,21,25H,2,5-10,13-18H2,(H,26,27)
• InChIKey: ABNPNSIEUONACM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3'-[4-(phenylamino)butyl]-2',3',5',6',7',8'-hexahydro-1'H-spiro[cyclohexane-1,4'-quinoline]-2'-one
• IUPAC传统名: 3'-[4-(phenylamino)butyl]-1',3',5',6',7',8'-hexahydrospiro[cyclohexane-1,4'-quinoline]-2'-one

登记号

• PubChem SID: 164239079
• PubChem CID: 15669456

理论计算性质

• Acid pKa: 13.109661
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.4866433
• LogD (pH = 7.4): 4.5566936
• Log P: 4.5576653
• 摩尔折射率: 113.6971 cm^3
• 极化性: 43.423607 Å^3
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds