(1R,4aS,8aS)-2-(2-methoxybenzoyl)-1-(3,4,5-trimethoxyphenyl)-decahydroisoquinolin-4a-ol

• ChemBase编号: 199817
• 分子式: C26H33NO6
• 平均质量: 455.54332
• 单一同位素质量: 455.23078778
• SMILES: N1(C(=O)c2c(OC)cccc2)[C@@H](c2cc(c(c(c2)OC)OC)OC)[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: COc1cc(cc(c1OC)OC)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)c1ccccc1OC
• InChI: InChI=1S/C26H33NO6/c1-30-20-11-6-5-9-18(20)25(28)27-14-13-26(29)12-8-7-10-19(26)23(27)17-15-21(31-2)24(33-4)22(16-17)32-3/h5-6,9,11,15-16,19,23,29H,7-8,10,12-14H2,1-4H3/t19-,23-,26-/m0/s1
• InChIKey: DBUXXLWNDUYMCQ-CZZAQMAHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4aS,8aS)-2-(2-methoxybenzoyl)-1-(3,4,5-trimethoxyphenyl)-decahydroisoquinolin-4a-ol
• IUPAC传统名: (1R,4aS,8aS)-2-(2-methoxybenzoyl)-1-(3,4,5-trimethoxyphenyl)-octahydroisoquinolin-4a-ol

登记号

• PubChem SID: 164255727
• PubChem CID: 16399490

理论计算性质

• Acid pKa: 14.4497175
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0061173
• LogD (pH = 7.4): 3.0061183
• Log P: 3.0061183
• 摩尔折射率: 125.1671 cm^3
• 极化性: 48.57805 Å^3
• 极化表面积: 77.46 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: Derivatives & analogs of Natural Compounds