(1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)methyl]-decahydroisoquinolin-4a-ol

• ChemBase编号: 199608
• 分子式: C25H33NO3
• 平均质量: 395.53442
• 单一同位素质量: 395.24604392
• SMILES: N1([C@@H](c2cc(c(cc2)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)Cc1ccc(cc1)C
• Canonical SMILES: COc1cc(ccc1OC)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)Cc1ccc(cc1)C
• InChI: InChI=1S/C25H33NO3/c1-18-7-9-19(10-8-18)17-26-15-14-25(27)13-5-4-6-21(25)24(26)20-11-12-22(28-2)23(16-20)29-3/h7-12,16,21,24,27H,4-6,13-15,17H2,1-3H3/t21-,24-,25-/m0/s1
• InChIKey: QZYSXKPKTXYODP-TUSQITKMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)methyl]-decahydroisoquinolin-4a-ol
• IUPAC传统名: (1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-2-[(4-methylphenyl)methyl]-octahydroisoquinolin-4a-ol

登记号

• PubChem SID: 164255518
• PubChem CID: 11875248

理论计算性质

• Acid pKa: 14.451318
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4327729
• LogD (pH = 7.4): 3.129228
• Log P: 4.4782867
• 摩尔折射率: 116.9528 cm^3
• 极化性: 45.83432 Å^3
• 极化表面积: 41.93 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