2-(2,4-dimethoxybenzoyl)-1-(2-methoxyphenyl)-decahydroisoquinolin-4a-ol

• ChemBase编号: 201873
• 分子式: C25H31NO5
• 平均质量: 425.51734
• 单一同位素质量: 425.2202231
• SMILES: N1(C(=O)c2c(cc(cc2)OC)OC)C(C2C(CC1)(O)CCCC2)c1c(OC)cccc1
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)N1CCC2(C(C1c1ccccc1OC)CCCC2)O
• InChI: InChI=1S/C25H31NO5/c1-29-17-11-12-19(22(16-17)31-3)24(27)26-15-14-25(28)13-7-6-9-20(25)23(26)18-8-4-5-10-21(18)30-2/h4-5,8,10-12,16,20,23,28H,6-7,9,13-15H2,1-3H3
• InChIKey: MLXKFNWZFUGHFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethoxybenzoyl)-1-(2-methoxyphenyl)-decahydroisoquinolin-4a-ol
• IUPAC传统名: 2-(2,4-dimethoxybenzoyl)-1-(2-methoxyphenyl)-octahydroisoquinolin-4a-ol

登记号

• PubChem SID: 164257783
• PubChem CID: 3762848

理论计算性质

• Acid pKa: 14.449586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1637883
• LogD (pH = 7.4): 3.1637895
• Log P: 3.1637895
• 摩尔折射率: 118.7039 cm^3
• 极化性: 46.046112 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 5
• 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