3,3,5,7-tetramethyl-9-(octylamino)-1,2,3,4-tetrahydroacridin-1-one hydrochloride

• ChemBase编号: 180712
• 分子式: C25H37ClN2O
• 平均质量: 417.02708
• 单一同位素质量: 416.25944149
• SMILES: c12c(c3c(nc1CC(CC2=O)(C)C)c(cc(c3)C)C)NCCCCCCCC.Cl
• Canonical SMILES: CCCCCCCCNc1c2C(=O)CC(Cc2nc2c1cc(C)cc2C)(C)C.Cl
• InChI: InChI=1S/C25H36N2O.ClH/c1-6-7-8-9-10-11-12-26-24-19-14-17(2)13-18(3)23(19)27-20-15-25(4,5)16-21(28)22(20)24;/h13-14H,6-12,15-16H2,1-5H3,(H,26,27);1H
• InChIKey: IDSOOYRMKQZFQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,5,7-tetramethyl-9-(octylamino)-1,2,3,4-tetrahydroacridin-1-one hydrochloride
• IUPAC传统名: 3,3,5,7-tetramethyl-9-(octylamino)-2,4-dihydroacridin-1-one hydrochloride

登记号

• PubChem SID: 164236622
• PubChem CID: 52993132

理论计算性质

• Acid pKa: 17.304098
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 6.0032563
• LogD (pH = 7.4): 7.069936
• Log P: 7.151556
• 摩尔折射率: 119.4017 cm^3
• 极化性: 46.78766 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: HCl
• 分类: Rare Derivatives of Natural Compounds