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

• ChemBase编号: 198599
• 分子式: C31H42N2O2
• 平均质量: 474.67738
• 单一同位素质量: 474.32462859
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(N(CC)CC)cc1)C(=O)/C=C/c1ccc(cc1)C(C)C
• Canonical SMILES: CCN(c1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)/C=C/c1ccc(cc1)C(C)C)CC
• InChI: InChI=1S/C31H42N2O2/c1-5-32(6-2)27-17-15-26(16-18-27)30-28-9-7-8-20-31(28,35)21-22-33(30)29(34)19-12-24-10-13-25(14-11-24)23(3)4/h10-19,23,28,30,35H,5-9,20-22H2,1-4H3/b19-12+/t28-,30-,31-/m0/s1
• InChIKey: VUKJILLDBZDVEJ-UJFCCYPUSA-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-[4-(propan-2-yl)phenyl]prop-2-en-1-one
• IUPAC传统名: (2E)-1-[(1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-octahydroisoquinolin-2-yl]-3-(4-isopropylphenyl)prop-2-en-1-one

登记号

• PubChem SID: 164254509
• PubChem CID: 16399207

理论计算性质

• Acid pKa: 14.449722
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.811625
• LogD (pH = 7.4): 6.200624
• Log P: 6.2087297
• 摩尔折射率: 147.1766 cm^3
• 极化性: 56.20759 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Conformers
• 分类: Derivatives & analogs of Natural Compounds