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

• ChemBase编号: 200981
• 分子式: C27H33NO5
• 平均质量: 451.55462
• 单一同位素质量: 451.23587316
• SMILES: N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1ccc(cc1)OC)C(=O)/C=C/c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)/C=C/c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C27H33NO5/c1-31-21-11-9-20(10-12-21)26-22-6-4-5-15-27(22,30)16-17-28(26)25(29)14-8-19-7-13-23(32-2)24(18-19)33-3/h7-14,18,22,26,30H,4-6,15-17H2,1-3H3/b14-8+/t22-,26-,27-/m0/s1
• InChIKey: HYIASVURUROYGZ-JNDMSYILSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256891
• PubChem CID: 16399756

理论计算性质

• Acid pKa: 14.449722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6688666
• LogD (pH = 7.4): 3.6690447
• Log P: 3.669047
• 摩尔折射率: 128.4496 cm^3
• 极化性: 49.771744 Å^3
• 极化表面积: 68.23 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