2-[1-(2-ethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]acetamide

• ChemBase编号: 200235
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(C(C2C(CC1)(O)CCCC2)c1c(OCC)cccc1)CC(=O)N
• Canonical SMILES: CCOc1ccccc1C1N(CCC2(C1CCCC2)O)CC(=O)N
• InChI: InChI=1S/C19H28N2O3/c1-2-24-16-9-4-3-7-14(16)18-15-8-5-6-10-19(15,23)11-12-21(18)13-17(20)22/h3-4,7,9,15,18,23H,2,5-6,8,10-13H2,1H3,(H2,20,22)
• InChIKey: NSQCTWVLEZYELM-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256145
• PubChem CID: 3677594

理论计算性质

• Acid pKa: 14.441904
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28097683
• LogD (pH = 7.4): 1.2114978
• Log P: 1.425912
• 摩尔折射率: 93.4912 cm^3
• 极化性: 36.837452 Å^3
• 极化表面积: 75.79 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