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

• ChemBase编号: 198735
• 分子式: C25H32N2O4
• 平均质量: 424.53258
• 单一同位素质量: 424.23620751
• SMILES: N1([C@@H](c2cc(c(cc2)O)OC)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)NCc1ccccc1
• Canonical SMILES: COc1cc(ccc1O)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)NCc1ccccc1
• InChI: InChI=1S/C25H32N2O4/c1-31-22-15-19(10-11-21(22)28)24-20-9-5-6-12-25(20,30)13-14-27(24)17-23(29)26-16-18-7-3-2-4-8-18/h2-4,7-8,10-11,15,20,24,28,30H,5-6,9,12-14,16-17H2,1H3,(H,26,29)/t20-,24-,25-/m0/s1
• InChIKey: VRIZZBHMPMVZAN-OPXMRZJTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254645
• PubChem CID: 7086250

理论计算性质

• Acid pKa: 9.9258795
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.90703034
• LogD (pH = 7.4): 2.4546945
• Log P: 2.713688
• 摩尔折射率: 120.2328 cm^3
• 极化性: 47.03455 Å^3
• 极化表面积: 82.03 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