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

• ChemBase编号: 213098
• 分子式: C24H29ClN2O4
• 平均质量: 444.95106
• 单一同位素质量: 444.1815851
• SMILES: N1([C@@H](c2cc(c(cc2)O)OC)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)Nc1ccc(Cl)cc1
• Canonical SMILES: COc1cc(ccc1O)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C24H29ClN2O4/c1-31-21-14-16(5-10-20(21)28)23-19-4-2-3-11-24(19,30)12-13-27(23)15-22(29)26-18-8-6-17(25)7-9-18/h5-10,14,19,23,28,30H,2-4,11-13,15H2,1H3,(H,26,29)/t19-,23-,24-/m0/s1
• InChIKey: BKGNLSHFTSZWQC-IGKWTDBASA-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-(4-chlorophenyl)acetamide
• IUPAC传统名: 2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide

登记号

• PubChem SID: 164269008
• PubChem CID: 16404853

理论计算性质

• Acid pKa: 9.925306
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9975445
• LogD (pH = 7.4): 3.4303706
• Log P: 3.610828
• 摩尔折射率: 121.9834 cm^3
• 极化性: 47.05828 Å^3
• 极化表面积: 82.03 Å^2
• 可自由旋转的化学键: 5
• 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