2-[(1R,4aS,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-decahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide

• ChemBase编号: 199357
• 分子式: C27H36N2O6
• 平均质量: 484.58454
• 单一同位素质量: 484.25733688
• SMILES: N1([C@@H](c2cc(c(c(c2)OC)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)CN1CC[C@@]2([C@H]([C@@H]1c1cc(OC)c(c(c1)OC)OC)CCCC2)O
• InChI: InChI=1S/C27H36N2O6/c1-32-20-10-8-19(9-11-20)28-24(30)17-29-14-13-27(31)12-6-5-7-21(27)25(29)18-15-22(33-2)26(35-4)23(16-18)34-3/h8-11,15-16,21,25,31H,5-7,12-14,17H2,1-4H3,(H,28,30)/t21-,25-,27-/m0/s1
• InChIKey: VZZQGYIEVFTSFW-NOOLENRPSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-decahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide
• IUPAC传统名: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide

登记号

• PubChem SID: 164255267
• PubChem CID: 16399385

理论计算性质

• Acid pKa: 13.859193
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.4428726
• LogD (pH = 7.4): 2.7227662
• Log P: 2.8373349
• 摩尔折射率: 134.5873 cm^3
• 极化性: 52.145576 Å^3
• 极化表面积: 89.49 Å^2
• 可自由旋转的化学键: 8
• 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