1-[(4-{4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxymethoxy}phenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline; oxalic acid

• ChemBase编号: 181964
• 分子式: C41H48N2O10
• 平均质量: 728.82722
• 单一同位素质量: 728.33089575
• SMILES: c12C(N(CCc1cc(c(c2)OC)OC)C)Cc1ccc(OCOc2ccc(CC3c4c(cc(c(c4)OC)OC)CCN3C)cc2)cc1.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COc1cc2c(cc1OC)CCN(C2Cc1ccc(cc1)OCOc1ccc(cc1)CC1N(C)CCc2c1cc(OC)c(c2)OC)C
• InChI: InChI=1S/C39H46N2O6.C2H2O4/c1-40-17-15-28-21-36(42-3)38(44-5)23-32(28)34(40)19-26-7-11-30(12-8-26)46-25-47-31-13-9-27(10-14-31)20-35-33-24-39(45-6)37(43-4)22-29(33)16-18-41(35)2;3-1(4)2(5)6/h7-14,21-24,34-35H,15-20,25H2,1-6H3;(H,3,4)(H,5,6)
• InChIKey: DXNREQYBUVJPBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-{4-[(6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl)methyl]phenoxymethoxy}phenyl)methyl]-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinoline; oxalic acid
• IUPAC传统名: 1-[(4-{4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxymethoxy}phenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline; oxalic acid

登记号

• PubChem SID: 164237874
• PubChem CID: 52993221

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.5092003
• LogD (pH = 7.4): 5.044328
• Log P: 7.0474133
• 摩尔折射率: 185.5159 cm^3
• 极化性: 72.071266 Å^3
• 极化表面积: 61.86 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

产品相关信息

• 成盐信息: (COOH)2
• 分类: Derivatives & analogs of Natural Compounds