6,7-dimethoxy-2-(5-methoxy-3-methyl-1H-indole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 332001
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N1Cc2c(cc(c(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCc2c(C1)cc(c(c2)OC)OC
• InChI: InChI=1S/C22H24N2O4/c1-13-17-11-16(26-2)5-6-18(17)23-21(13)22(25)24-8-7-14-9-19(27-3)20(28-4)10-15(14)12-24/h5-6,9-11,23H,7-8,12H2,1-4H3
• InChIKey: IMMJQXWJBQMQSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-2-(5-methoxy-3-methyl-1H-indole-2-carbonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 6,7-dimethoxy-2-(5-methoxy-3-methyl-1H-indole-2-carbonyl)-3,4-dihydro-1H-isoquinoline
• 别名: 6,7-dimethoxy-2-[(5-methoxy-3-methyl-1H-indol-2-yl)carbonyl]-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 13.785719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0947704
• LogD (pH = 7.4): 3.0947704
• Log P: 3.0947707
• 摩尔折射率: 108.2468 cm^3
• 极化性: 42.06977 Å^3
• 极化表面积: 63.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.66
• LOG S: -4.98
• 极化表面积: 63.79 Å^2
• 可自由旋转的化学键: 1