2-[(1R,4aS,8aS)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-N-benzylacetamide

• ChemBase编号: 198738
• 分子式: C26H34N2O4
• 平均质量: 438.55916
• 单一同位素质量: 438.25185758
• SMILES: N1([C@@H](c2c(cc(cc2)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)NCc1ccccc1
• Canonical SMILES: COc1cc(OC)ccc1[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)NCc1ccccc1
• InChI: InChI=1S/C26H34N2O4/c1-31-20-11-12-21(23(16-20)32-2)25-22-10-6-7-13-26(22,30)14-15-28(25)18-24(29)27-17-19-8-4-3-5-9-19/h3-5,8-9,11-12,16,22,25,30H,6-7,10,13-15,17-18H2,1-2H3,(H,27,29)/t22-,25-,26-/m0/s1
• InChIKey: AVRNXAYFHJFLFS-HRNNMHKYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,4aS,8aS)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-N-benzylacetamide
• IUPAC传统名: 2-[(1R,4aS,8aS)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]-N-benzylacetamide

登记号

• PubChem SID: 164254648
• PubChem CID: 16399241

理论计算性质

• Acid pKa: 14.371332
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2120785
• LogD (pH = 7.4): 2.6681256
• Log P: 2.859582
• 摩尔折射率: 124.7151 cm^3
• 极化性: 48.946953 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7
• 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