1-[(1R)-4',8'-dimethyl-3',4'-dihydro-1'H-spiro[cycloheptane-1,2'-quinoline]-1'-yl]ethan-1-one

• ChemBase编号: 188577
• 分子式: C19H27NO
• 平均质量: 285.42378
• 单一同位素质量: 285.20926449
• SMILES: N1(c2c(C(CC31CCCCCC3)C)cccc2C)C(=O)C
• Canonical SMILES: CC1CC2(CCCCCC2)N(c2c1cccc2C)C(=O)C
• InChI: InChI=1S/C19H27NO/c1-14-9-8-10-17-15(2)13-19(11-6-4-5-7-12-19)20(16(3)21)18(14)17/h8-10,15H,4-7,11-13H2,1-3H3
• InChIKey: XRVRADYQJCNSHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R)-4',8'-dimethyl-3',4'-dihydro-1'H-spiro[cycloheptane-1,2'-quinoline]-1'-yl]ethan-1-one
• IUPAC传统名: 1-[(1R)-4',8'-dimethyl-3',4'-dihydrospiro[cycloheptane-1,2'-quinoline]-1'-yl]ethanone

登记号

• PubChem SID: 164244487
• PubChem CID: 3670442

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.527528
• LogD (pH = 7.4): 4.527528
• Log P: 4.527528
• 摩尔折射率: 87.0421 cm^3
• 极化性: 33.947147 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: Rare Derivatives of Natural Compounds