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

• ChemBase编号: 203001
• 分子式: C27H36N2O4
• 平均质量: 452.58574
• 单一同位素质量: 452.26750764
• SMILES: N1(C(c2c(cc(cc2)OC)OC)C2C(CC1)(O)CCCC2)CC(=O)Nc1cc(cc(c1)C)C
• Canonical SMILES: COc1cc(OC)ccc1C1N(CCC2(C1CCCC2)O)CC(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C27H36N2O4/c1-18-13-19(2)15-20(14-18)28-25(30)17-29-12-11-27(31)10-6-5-7-23(27)26(29)22-9-8-21(32-3)16-24(22)33-4/h8-9,13-16,23,26,31H,5-7,10-12,17H2,1-4H3,(H,28,30)
• InChIKey: SWUSAVNHNHUGGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,4-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-N-(3,5-dimethylphenyl)acetamide
• IUPAC传统名: 2-[1-(2,4-dimethoxyphenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]-N-(3,5-dimethylphenyl)acetamide

登记号

• PubChem SID: 164258911
• PubChem CID: 3843562

理论计算性质

• Acid pKa: 13.47672
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6005993
• LogD (pH = 7.4): 4.012122
• Log P: 4.17952
• 摩尔折射率: 131.7433 cm^3
• 极化性: 50.625214 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