1-[4-({6',7'-dimethoxy-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-1'-ylidene}amino)phenyl]ethan-1-one

• ChemBase编号: 193914
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: C\1(=N/c2ccc(C(=O)C)cc2)/c2c(cc(c(c2)OC)OC)CC2(N1)CCCC2
• Canonical SMILES: COc1cc2/C(=N\c3ccc(cc3)C(=O)C)/NC3(Cc2cc1OC)CCCC3
• InChI: InChI=1S/C23H26N2O3/c1-15(26)16-6-8-18(9-7-16)24-22-19-13-21(28-3)20(27-2)12-17(19)14-23(25-22)10-4-5-11-23/h6-9,12-13H,4-5,10-11,14H2,1-3H3,(H,24,25)
• InChIKey: XXGHMKRCIZPNJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({6',7'-dimethoxy-2',4'-dihydro-1'H-spiro[cyclopentane-1,3'-isoquinoline]-1'-ylidene}amino)phenyl]ethan-1-one
• IUPAC传统名: 1-(4-{6',7'-dimethoxy-2',4'-dihydrospiro[cyclopentane-1,3'-isoquinoline]-1'-ylideneamino}phenyl)ethanone

登记号

• PubChem SID: 164249824
• PubChem CID: 1427336

理论计算性质

• Acid pKa: 16.04121
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8247628
• LogD (pH = 7.4): 3.7331069
• Log P: 3.7810848
• 摩尔折射率: 111.7203 cm^3
• 极化性: 41.874355 Å^3
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 4
• 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