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

• ChemBase编号: 199545
• 分子式: C24H29NO5
• 平均质量: 411.49076
• 单一同位素质量: 411.20457303
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)Cc1cc(c(cc1)OC)OC)C(=O)C1CC1
• Canonical SMILES: COc1cc(ccc1OC)CC1N(CCc2c1cc(OC)c(c2)OC)C(=O)C1CC1
• InChI: InChI=1S/C24H29NO5/c1-27-20-8-5-15(12-21(20)28-2)11-19-18-14-23(30-4)22(29-3)13-17(18)9-10-25(19)24(26)16-6-7-16/h5,8,12-14,16,19H,6-7,9-11H2,1-4H3
• InChIKey: ZIQNNDLTALPUKV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255455
• PubChem CID: 4269889

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4034376
• LogD (pH = 7.4): 3.403438
• Log P: 3.403438
• 摩尔折射率: 114.4713 cm^3
• 极化性: 44.475147 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