2-[4a-hydroxy-1-(4-methoxyphenyl)-decahydroisoquinolin-2-yl]-N-(2-ethylhexyl)acetamide

• ChemBase编号: 200322
• 分子式: C26H42N2O3
• 平均质量: 430.62328
• 单一同位素质量: 430.31954321
• SMILES: N1(C(C2C(CC1)(O)CCCC2)c1ccc(cc1)OC)CC(=O)NCC(CC)CCCC
• Canonical SMILES: CCCCC(CNC(=O)CN1CCC2(C(C1c1ccc(cc1)OC)CCCC2)O)CC
• InChI: InChI=1S/C26H42N2O3/c1-4-6-9-20(5-2)18-27-24(29)19-28-17-16-26(30)15-8-7-10-23(26)25(28)21-11-13-22(31-3)14-12-21/h11-14,20,23,25,30H,4-10,15-19H2,1-3H3,(H,27,29)
• InChIKey: HDWMZLOXEHLERX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4a-hydroxy-1-(4-methoxyphenyl)-decahydroisoquinolin-2-yl]-N-(2-ethylhexyl)acetamide
• IUPAC传统名: 2-[4a-hydroxy-1-(4-methoxyphenyl)-octahydroisoquinolin-2-yl]-N-(2-ethylhexyl)acetamide

登记号

• PubChem SID: 164256232
• PubChem CID: 4316269

理论计算性质

• Acid pKa: 14.425244
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2651877
• LogD (pH = 7.4): 3.926059
• Log P: 4.315358
• 摩尔折射率: 125.7875 cm^3
• 极化性: 49.73288 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 10
• 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