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

• ChemBase编号: 208649
• 分子式: C25H38N2O4
• 平均质量: 430.58022
• 单一同位素质量: 430.28315771
• SMILES: N1([C@@H](c2cc(c(cc2)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)NC1CCCCC1
• Canonical SMILES: COc1cc(ccc1OC)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)NC1CCCCC1
• InChI: InChI=1S/C25H38N2O4/c1-30-21-12-11-18(16-22(21)31-2)24-20-10-6-7-13-25(20,29)14-15-27(24)17-23(28)26-19-8-4-3-5-9-19/h11-12,16,19-20,24,29H,3-10,13-15,17H2,1-2H3,(H,26,28)/t20-,24-,25-/m0/s1
• InChIKey: YTVLZQAMDFWOIX-OPXMRZJTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164264559
• PubChem CID: 7093297

理论计算性质

• Acid pKa: 14.389809
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1038407
• LogD (pH = 7.4): 2.6654718
• Log P: 2.9343793
• 摩尔折射率: 121.1167 cm^3
• 极化性: 47.83669 Å^3
• 极化表面积: 71.03 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