(1S)-2-{[(1S)-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-2-yl]methyl}-6,7-dimethoxy-1-methyl-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 189850
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: N1(CN2[C@H](c3c(cc(c(c3)OC)OC)CC2)C)[C@H](c2c(cc(c(c2)OC)OC)CC1)C
• Canonical SMILES: COc1cc2c(cc1OC)CCN([C@H]2C)CN1CCc2c([C@@H]1C)cc(c(c2)OC)OC
• InChI: InChI=1S/C25H34N2O4/c1-16-20-13-24(30-5)22(28-3)11-18(20)7-9-26(16)15-27-10-8-19-12-23(29-4)25(31-6)14-21(19)17(27)2/h11-14,16-17H,7-10,15H2,1-6H3/t16-,17-/m0/s1
• InChIKey: UFVVWXKWWHPNHY-IRXDYDNUSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164245760
• PubChem CID: 6353425

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.595055
• LogD (pH = 7.4): 3.9571207
• Log P: 4.050103
• 摩尔折射率: 123.3515 cm^3
• 极化性: 48.00001 Å^3
• 极化表面积: 43.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Genuine Natural Compounds