(2E)-1-[(1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-decahydroisoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

• ChemBase编号: 200788
• 分子式: C31H42N2O5
• 平均质量: 522.67558
• 单一同位素质量: 522.30937245
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(N(CC)CC)cc1)C(=O)/C=C/c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: CCN(c1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)/C=C/c1cc(OC)c(c(c1)OC)OC)CC
• InChI: InChI=1S/C31H42N2O5/c1-6-32(7-2)24-14-12-23(13-15-24)29-25-10-8-9-17-31(25,35)18-19-33(29)28(34)16-11-22-20-26(36-3)30(38-5)27(21-22)37-4/h11-16,20-21,25,29,35H,6-10,17-19H2,1-5H3/b16-11+/t25-,29-,31-/m0/s1
• InChIKey: UYBVBFZQKLNELJ-OORDCMLUSA-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-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-[(1R,4aS,8aS)-1-[4-(diethylamino)phenyl]-4a-hydroxy-octahydroisoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

登记号

• PubChem SID: 164256698
• PubChem CID: 16399711

理论计算性质

• Acid pKa: 14.449722
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.093603
• LogD (pH = 7.4): 4.4826007
• Log P: 4.490707
• 摩尔折射率: 152.3754 cm^3
• 极化性: 58.27964 Å^3
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds