2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-decahydroisoquinolin-2-yl]acetamide

• ChemBase编号: 198479
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: N1([C@@H](c2cc(c(cc2)O)OC)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)N
• Canonical SMILES: COc1cc(ccc1O)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)N
• InChI: InChI=1S/C18H26N2O4/c1-24-15-10-12(5-6-14(15)21)17-13-4-2-3-7-18(13,23)8-9-20(17)11-16(19)22/h5-6,10,13,17,21,23H,2-4,7-9,11H2,1H3,(H2,19,22)/t13-,17-,18-/m0/s1
• InChIKey: WZMLIZQVNWKMNA-KKXDTOCCSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254389
• PubChem CID: 7084273

理论计算性质

• Acid pKa: 9.925391
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8217742
• LogD (pH = 7.4): 0.5940154
• Log P: 0.76553875
• 摩尔折射率: 90.7235 cm^3
• 极化性: 35.61746 Å^3
• 极化表面积: 96.02 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