6,7-dimethoxy-1-methylidene-2-(1-phenylcyclopropanecarbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 211570
• 分子式: C22H23NO3
• 平均质量: 349.42292
• 单一同位素质量: 349.1677936
• SMILES: N1(C(=O)C2(CC2)c2ccccc2)C(=C)c2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1cc2c(cc1OC)CCN(C2=C)C(=O)C1(CC1)c1ccccc1
• InChI: InChI=1S/C22H23NO3/c1-15-18-14-20(26-3)19(25-2)13-16(18)9-12-23(15)21(24)22(10-11-22)17-7-5-4-6-8-17/h4-8,13-14H,1,9-12H2,2-3H3
• InChIKey: ZUTIYHVRFADPHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-1-methylidene-2-(1-phenylcyclopropanecarbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-1-methylidene-2-(1-phenylcyclopropanecarbonyl)-3,4-dihydroisoquinoline

登记号

• PubChem SID: 164267480
• PubChem CID: 4838636

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5559032
• LogD (pH = 7.4): 3.5559032
• Log P: 3.5559032
• 摩尔折射率: 101.8658 cm^3
• 极化性: 39.267754 Å^3
• 极化表面积: 38.77 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