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

• ChemBase编号: 203827
• 分子式: C27H36N2O4
• 平均质量: 452.58574
• 单一同位素质量: 452.26750764
• SMILES: N1([C@@H](c2cc(c(cc2)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)Nc1cc(cc(c1)C)C
• Canonical SMILES: COc1cc(ccc1OC)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C27H36N2O4/c1-18-13-19(2)15-21(14-18)28-25(30)17-29-12-11-27(31)10-6-5-7-22(27)26(29)20-8-9-23(32-3)24(16-20)33-4/h8-9,13-16,22,26,31H,5-7,10-12,17H2,1-4H3,(H,28,30)/t22-,26-,27-/m0/s1
• InChIKey: KRSBANZBOANWDS-CAVYSCNFSA-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-(3,5-dimethylphenyl)acetamide
• IUPAC传统名: 2-[(1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]-N-(3,5-dimethylphenyl)acetamide

登记号

• PubChem SID: 164259737
• PubChem CID: 16400954

理论计算性质

• Acid pKa: 13.476736
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4519346
• LogD (pH = 7.4): 3.9566193
• Log P: 4.17952
• 摩尔折射率: 131.7433 cm^3
• 极化性: 50.626503 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