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

• ChemBase编号: 198449
• 分子式: C24H31NO3
• 平均质量: 381.50784
• 单一同位素质量: 381.23039386
• SMILES: N1([C@@H](c2cc(c(cc2)O)OC)[C@H]2[C@](CC1)(O)CCCC2)Cc1ccc(cc1)C
• Canonical SMILES: COc1cc(ccc1O)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H31NO3/c1-17-6-8-18(9-7-17)16-25-14-13-24(27)12-4-3-5-20(24)23(25)19-10-11-21(26)22(15-19)28-2/h6-11,15,20,23,26-27H,3-5,12-14,16H2,1-2H3/t20-,23-,24-/m0/s1
• InChIKey: ZPRXFOYSQXJVFF-OYDLWJJNSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254359
• PubChem CID: 11875027

理论计算性质

• Acid pKa: 9.956255
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2804465
• LogD (pH = 7.4): 2.9725163
• Log P: 4.0915313
• 摩尔折射率: 112.4705 cm^3
• 极化性: 43.916832 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 4
• 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