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

• ChemBase编号: 209484
• 分子式: C26H40N2O5
• 平均质量: 460.6062
• 单一同位素质量: 460.29372239
• SMILES: N1([C@@H](c2cc(c(c(c2)OC)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)NC1CCCCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)NC1CCCCC1
• InChI: InChI=1S/C26H40N2O5/c1-31-21-15-18(16-22(32-2)25(21)33-3)24-20-11-7-8-12-26(20,30)13-14-28(24)17-23(29)27-19-9-5-4-6-10-19/h15-16,19-20,24,30H,4-14,17H2,1-3H3,(H,27,29)/t20-,24-,26-/m0/s1
• InChIKey: UCELZEBVLHNMIP-RJWMVNQGSA-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-cyclohexylacetamide
• IUPAC传统名: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-octahydroisoquinolin-2-yl]-N-cyclohexylacetamide

登记号

• PubChem SID: 164265394
• PubChem CID: 16402805

理论计算性质

• Acid pKa: 14.372539
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1837031
• LogD (pH = 7.4): 2.6045806
• Log P: 2.7767081
• 摩尔折射率: 127.5799 cm^3
• 极化性: 50.36305 Å^3
• 极化表面积: 80.26 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