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

• ChemBase编号: 188204
• 分子式: C34H42N2O6
• 平均质量: 574.70708
• 单一同位素质量: 574.30428707
• SMILES: N1(C(c2c(cc(c(c2)OC)OC)CC1)CC1CC2N(CC1CC)CCc1c2cc(c(c1)OC)OC)C(=O)c1occc1
• Canonical SMILES: CCC1CN2CCc3c(C2CC1CC1c2cc(OC)c(cc2CCN1C(=O)c1ccco1)OC)cc(c(c3)OC)OC
• InChI: InChI=1S/C34H42N2O6/c1-6-21-20-35-11-9-22-16-30(38-2)32(40-4)18-25(22)27(35)14-24(21)15-28-26-19-33(41-5)31(39-3)17-23(26)10-12-36(28)34(37)29-8-7-13-42-29/h7-8,13,16-19,21,24,27-28H,6,9-12,14-15,20H2,1-5H3
• InChIKey: MYKURCFTIZBVPS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164244114
• PubChem CID: 3834467

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5291057
• LogD (pH = 7.4): 4.2950516
• Log P: 5.0126204
• 摩尔折射率: 162.378 cm^3
• 极化性: 62.49049 Å^3
• 极化表面积: 73.61 Å^2
• 可自由旋转的化学键: 8
• 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