2-cyclohexanecarbonyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 201634
• 分子式: C27H35NO5
• 平均质量: 453.5705
• 单一同位素质量: 453.25152323
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)Cc1cc(c(cc1)OC)OC)C(=O)C1CCCCC1
• Canonical SMILES: COc1cc(ccc1OC)CC1N(CCc2c1cc(OC)c(c2)OC)C(=O)C1CCCCC1
• InChI: InChI=1S/C27H35NO5/c1-30-23-11-10-18(15-24(23)31-2)14-22-21-17-26(33-4)25(32-3)16-20(21)12-13-28(22)27(29)19-8-6-5-7-9-19/h10-11,15-17,19,22H,5-9,12-14H2,1-4H3
• InChIKey: JXZNITFDNFWNGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexanecarbonyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-cyclohexanecarbonyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

登记号

• PubChem SID: 164257544
• PubChem CID: 3330901

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.7371407
• LogD (pH = 7.4): 4.737144
• Log P: 4.737144
• 摩尔折射率: 128.2743 cm^3
• 极化性: 49.99564 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7
• 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