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

• ChemBase编号: 207967
• 分子式: C26H33NO6
• 平均质量: 455.54332
• 单一同位素质量: 455.23078778
• SMILES: N1(C(=O)c2c(cc(cc2)OC)OC)C(c2c(cc(cc2)OC)OC)C2C(CC1)(O)CCCC2
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)N1CCC2(C(C1c1ccc(cc1OC)OC)CCCC2)O
• InChI: InChI=1S/C26H33NO6/c1-30-17-8-10-19(22(15-17)32-3)24-21-7-5-6-12-26(21,29)13-14-27(24)25(28)20-11-9-18(31-2)16-23(20)33-4/h8-11,15-16,21,24,29H,5-7,12-14H2,1-4H3
• InChIKey: LKCHWBLYNORGKO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164263877
• PubChem CID: 4833860

理论计算性质

• Acid pKa: 14.449586
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.006117
• LogD (pH = 7.4): 3.0061183
• Log P: 3.0061183
• 摩尔折射率: 125.1671 cm^3
• 极化性: 48.574745 Å^3
• 极化表面积: 77.46 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