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

• ChemBase编号: 201918
• 分子式: C28H35NO6
• 平均质量: 481.5806
• 单一同位素质量: 481.24643785
• SMILES: [C@H]1(N(C(=O)/C=C/c2cc(c(cc2)OC)OC)CC[C@@]2([C@H]1CCCC2)O)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)C(=O)/C=C/c1ccc(c(c1)OC)OC)OC
• InChI: InChI=1S/C28H35NO6/c1-32-20-10-12-23(33-2)21(18-20)27-22-7-5-6-14-28(22,31)15-16-29(27)26(30)13-9-19-8-11-24(34-3)25(17-19)35-4/h8-13,17-18,22,27,31H,5-7,14-16H2,1-4H3/b13-9+/t22-,27-,28-/m0/s1
• InChIKey: RTBPURPJLYMUQJ-QZUKEFDTSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-[(1R,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one
• IUPAC传统名: (2E)-1-[(1R,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-en-1-one

登记号

• PubChem SID: 164257828
• PubChem CID: 16399961

理论计算性质

• Acid pKa: 14.449585
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5111969
• LogD (pH = 7.4): 3.5113735
• Log P: 3.511376
• 摩尔折射率: 134.9128 cm^3
• 极化性: 52.2933 Å^3
• 极化表面积: 77.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

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