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

• ChemBase编号: 198691
• 分子式: C26H33NO4
• 平均质量: 423.54452
• 单一同位素质量: 423.24095854
• SMILES: [C@H]1(N(C(=O)CCc2ccccc2)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)CCc1ccccc1)OC
• InChI: InChI=1S/C26H33NO4/c1-30-20-12-13-23(31-2)21(18-20)25-22-10-6-7-15-26(22,29)16-17-27(25)24(28)14-11-19-8-4-3-5-9-19/h3-5,8-9,12-13,18,22,25,29H,6-7,10-11,14-17H2,1-2H3/t22-,25-,26-/m0/s1
• InChIKey: DXQNNXQSCIBPDV-HRNNMHKYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164254601
• PubChem CID: 7086241

理论计算性质

• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.449617
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7461936
• LogD (pH = 7.4): 3.7461948
• Log P: 3.7461948
• 摩尔折射率: 120.8931 cm^3
• 极化性: 47.42136 Å^3

分子性质

产品相关信息

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