(9S)-5-(2-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-4,5-dimethoxyphenoxy)-4,15-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,13,15-hexaen-16-ol dihydrochloride

• ChemBase编号: 217261
• 分子式: C40H48Cl2N2O8
• 平均质量: 755.72372
• 单一同位素质量: 754.27877187
• SMILES: c12c3c4c(C[C@@H]1N(CCc2cc(c3O)OC)C)cc(Oc1c(C[C@@H]2c3c(cc(c(c3)OC)OC)CCN2C)cc(c(c1)OC)OC)c(c4)OC.Cl.Cl
• Canonical SMILES: COc1cc2c(cc1Oc1cc(OC)c(cc1C[C@H]1N(C)CCc3c1cc(OC)c(c3)OC)OC)C[C@H]1c3c2c(O)c(OC)cc3CCN1C.Cl.Cl
• InChI: InChI=1S/C40H46N2O8.2ClH/c1-41-11-9-22-15-31(44-3)33(46-5)19-26(22)28(41)14-25-18-32(45-4)35(48-7)21-30(25)50-36-17-24-13-29-38-23(10-12-42(29)2)16-37(49-8)40(43)39(38)27(24)20-34(36)47-6;;/h15-21,28-29,43H,9-14H2,1-8H3;2*1H/t28-,29+;;/m1../s1
• InChIKey: JOVJLESQRFFZOW-WIFSAEPPSA-N

名称和登记号

名称

• IUPAC标准名: (9S)-5-(2-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}-4,5-dimethoxyphenoxy)-4,15-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2,4,6,13,15-hexaen-16-ol dihydrochloride
• IUPAC传统名: (9S)-5-(2-{[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl}-4,5-dimethoxyphenoxy)-4,15-dimethoxy-10-methyl-10-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2,4,6,13,15-hexaen-16-ol dihydrochloride

登记号

• PubChem SID: 164273171
• PubChem CID: 52994239

理论计算性质

• Acid pKa: 9.91886
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 2.0544302
• LogD (pH = 7.4): 5.06769
• Log P: 5.894014
• 摩尔折射率: 193.9173 cm^3
• 极化性: 75.86983 Å^3
• 极化表面积: 91.32 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

• 成盐信息: 2 HCl
• 简要说明: 2 Isomers
• 分类: Genuine Natural Compounds