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

• ChemBase编号: 201817
• 分子式: C27H36N2O5
• 平均质量: 468.58514
• 单一同位素质量: 468.26242226
• SMILES: N1([C@@H](c2cc(c(c(c2)OC)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)NCc1ccccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)NCc1ccccc1
• InChI: InChI=1S/C27H36N2O5/c1-32-22-15-20(16-23(33-2)26(22)34-3)25-21-11-7-8-12-27(21,31)13-14-29(25)18-24(30)28-17-19-9-5-4-6-10-19/h4-6,9-10,15-16,21,25,31H,7-8,11-14,17-18H2,1-3H3,(H,28,30)/t21-,25-,27-/m0/s1
• InChIKey: SGGYYSCWAPCMGF-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-benzylacetamide
• IUPAC传统名: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-octahydroisoquinolin-2-yl]-N-benzylacetamide

登记号

• PubChem SID: 164257727
• PubChem CID: 16399937

理论计算性质

• Acid pKa: 14.3525305
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1588436
• LogD (pH = 7.4): 2.5460951
• Log P: 2.7019107
• 摩尔折射率: 131.1783 cm^3
• 极化性: 51.46934 Å^3
• 极化表面积: 80.26 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