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

• ChemBase编号: 210203
• 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)Nc1ccc(cc1)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C27H36N2O5/c1-18-8-10-20(11-9-18)28-24(30)17-29-14-13-27(31)12-6-5-7-21(27)25(29)19-15-22(32-2)26(34-4)23(16-19)33-3/h8-11,15-16,21,25,31H,5-7,12-14,17H2,1-4H3,(H,28,30)/t21-,25-,27-/m0/s1
• InChIKey: VNKCHUMFJCPYPJ-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-(4-methylphenyl)acetamide
• IUPAC传统名: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-octahydroisoquinolin-2-yl]-N-(4-methylphenyl)acetamide

登记号

• PubChem SID: 164266113
• PubChem CID: 16403178

理论计算性质

• Acid pKa: 13.715851
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0362372
• LogD (pH = 7.4): 3.3735876
• Log P: 3.5084274
• 摩尔折射率: 133.1653 cm^3
• 极化性: 51.3833 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