2-(4-ethoxybenzoyl)-1-({3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl}methyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 188526
• 分子式: C38H48N2O6
• 平均质量: 628.79752
• 单一同位素质量: 628.35123727
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)CC1CC2N(CC1CC)CCc1c2cc(c(c1)OC)OC)C(=O)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)C(=O)N1CCc2c(C1CC1CC3N(CC1CC)CCc1c3cc(OC)c(c1)OC)cc(c(c2)OC)OC
• InChI: InChI=1S/C38H48N2O6/c1-7-24-23-39-15-13-26-19-34(42-3)36(44-5)21-30(26)32(39)17-28(24)18-33-31-22-37(45-6)35(43-4)20-27(31)14-16-40(33)38(41)25-9-11-29(12-10-25)46-8-2/h9-12,19-22,24,28,32-33H,7-8,13-18,23H2,1-6H3
• InChIKey: KQLDASGMVSYSES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethoxybenzoyl)-1-({3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl}methyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-(4-ethoxybenzoyl)-1-({3-ethyl-9,10-dimethoxy-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-yl}methyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

登记号

• PubChem SID: 164244436
• PubChem CID: 3666151

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.6679945
• LogD (pH = 7.4): 5.433942
• Log P: 6.1515107
• 摩尔折射率: 181.1989 cm^3
• 极化性: 69.9719 Å^3
• 极化表面积: 69.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds