(2E)-1-[(1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-decahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one

• ChemBase编号: 200652
• 分子式: C28H36N2O2
• 平均质量: 432.59764
• 单一同位素质量: 432.2776784
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(N(CC)CC)cc1)C(=O)/C=C/c1ccccc1
• Canonical SMILES: CCN(c1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)/C=C/c1ccccc1)CC
• InChI: InChI=1S/C28H36N2O2/c1-3-29(4-2)24-16-14-23(15-17-24)27-25-12-8-9-19-28(25,32)20-21-30(27)26(31)18-13-22-10-6-5-7-11-22/h5-7,10-11,13-18,25,27,32H,3-4,8-9,12,19-21H2,1-2H3/b18-13+/t25-,27-,28-/m0/s1
• InChIKey: IYFBLMBSWRSJAH-NXLRRWCWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[(1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-decahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one
• IUPAC传统名: (2E)-1-[(1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-octahydroisoquinolin-2-yl]-3-phenylprop-2-en-1-one

登记号

• PubChem SID: 164256562
• PubChem CID: 7069669

理论计算性质

• Acid pKa: 14.449722
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.566616
• LogD (pH = 7.4): 4.9556146
• Log P: 4.963721
• 摩尔折射率: 132.9858 cm^3
• 极化性: 50.752693 Å^3
• 极化表面积: 43.78 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