1-{4',7',8'-trimethyl-3',4'-dihydro-1'H-spiro[cyclohexane-1,2'-quinoline]-1'-yl}ethan-1-one

• ChemBase编号: 189266
• 分子式: C19H27NO
• 平均质量: 285.42378
• 单一同位素质量: 285.20926449
• SMILES: N1(c2c(C(CC31CCCCC3)C)ccc(c2C)C)C(=O)C
• Canonical SMILES: CC(=O)N1c2c(ccc(c2C)C)C(CC21CCCCC2)C
• InChI: InChI=1S/C19H27NO/c1-13-8-9-17-14(2)12-19(10-6-5-7-11-19)20(16(4)21)18(17)15(13)3/h8-9,14H,5-7,10-12H2,1-4H3
• InChIKey: MELLTYNQRFFHNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4',7',8'-trimethyl-3',4'-dihydro-1'H-spiro[cyclohexane-1,2'-quinoline]-1'-yl}ethan-1-one
• IUPAC传统名: 1-{4',7',8'-trimethyl-3',4'-dihydrospiro[cyclohexane-1,2'-quinoline]-1'-yl}ethanone

登记号

• PubChem SID: 164245176
• PubChem CID: 4358363

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.5963807
• LogD (pH = 7.4): 4.5963807
• Log P: 4.5963807
• 摩尔折射率: 87.4823 cm^3
• 极化性: 33.867775 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 0
• 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