2'-cyclopentyl-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxylic acid

• ChemBase编号: 59681
• 分子式: C20H25NO3
• 平均质量: 327.4174
• 单一同位素质量: 327.18344367
• SMILES: N1(C(=O)c2c(C(C31CCCCC3)C(=O)O)cccc2)C1CCCC1
• Canonical SMILES: OC(=O)C1c2ccccc2C(=O)N(C21CCCCC2)C1CCCC1
• InChI: InChI=1S/C20H25NO3/c22-18-16-11-5-4-10-15(16)17(19(23)24)20(12-6-1-7-13-20)21(18)14-8-2-3-9-14/h4-5,10-11,14,17H,1-3,6-9,12-13H2,(H,23,24)
• InChIKey: ANKIAATVFMALOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2'-cyclopentyl-1'-oxo-2',4'-dihydro-1'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxylic acid
• IUPAC传统名: 2'-cyclopentyl-1'-oxo-4'H-spiro[cyclohexane-1,3'-isoquinoline]-4'-carboxylic acid
• 别名: 2'-Cyclopentyl-1'-oxo-1',4'-dihydro-2'H-spiro[cycl ohexane-1,3'-isoquinoline]-4'-carboxylic acid

登记号

• MDL号: MFCD15730859
• PubChem SID: 162064444
• PubChem CID: 43912934

理论计算性质

• Acid pKa: 4.27141
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5157745
• LogD (pH = 7.4): 0.78361446
• Log P: 3.76752
• 摩尔折射率: 91.6423 cm^3
• 极化性: 35.424366 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false