2-[(1R,4aS,8aS)-4a-hydroxy-1-[4-(prop-2-en-1-yloxy)phenyl]-decahydroisoquinolin-2-yl]acetamide

• ChemBase编号: 201758
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)OCC=C)CC(=O)N
• Canonical SMILES: C=CCOc1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)N
• InChI: InChI=1S/C20H28N2O3/c1-2-13-25-16-8-6-15(7-9-16)19-17-5-3-4-10-20(17,24)11-12-22(19)14-18(21)23/h2,6-9,17,19,24H,1,3-5,10-14H2,(H2,21,23)/t17-,19-,20-/m0/s1
• InChIKey: SPHHOWLSFQWFJE-IHPCNDPISA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257668
• PubChem CID: 7088333

理论计算性质

• Acid pKa: 14.436708
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13069774
• LogD (pH = 7.4): 1.4801769
• Log P: 1.8003539
• 摩尔折射率: 97.9053 cm^3
• 极化性: 38.43645 Å^3
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 6
• 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