(1R,4aS,8aS)-1-(2-methoxyphenyl)-2-(3,4,5-triethoxybenzoyl)-decahydroisoquinolin-4a-ol

• ChemBase编号: 200720
• 分子式: C29H39NO6
• 平均质量: 497.62306
• 单一同位素质量: 497.27773797
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1c(OC)cccc1)C(=O)c1cc(c(c(c1)OCC)OCC)OCC
• Canonical SMILES: CCOc1cc(cc(c1OCC)OCC)C(=O)N1CC[C@@]2([C@H]([C@@H]1c1ccccc1OC)CCCC2)O
• InChI: InChI=1S/C29H39NO6/c1-5-34-24-18-20(19-25(35-6-2)27(24)36-7-3)28(31)30-17-16-29(32)15-11-10-13-22(29)26(30)21-12-8-9-14-23(21)33-4/h8-9,12,14,18-19,22,26,32H,5-7,10-11,13,15-17H2,1-4H3/t22-,26-,29-/m0/s1
• InChIKey: UPMJQMWLDRYCIQ-ONALNCHISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256630
• PubChem CID: 16399699

理论计算性质

• Acid pKa: 14.449586
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.076541
• LogD (pH = 7.4): 4.0765424
• Log P: 4.0765424
• 摩尔折射率: 139.4129 cm^3
• 极化性: 54.091496 Å^3
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 9
• 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