N-{2-[(1R,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}benzamide

• ChemBase编号: 209840
• 分子式: C26H32N2O5
• 平均质量: 452.54268
• 单一同位素质量: 452.23112213
• SMILES: [C@H]1(N(C(=O)CNC(=O)c2ccccc2)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)CNC(=O)c1ccccc1)OC
• InChI: InChI=1S/C26H32N2O5/c1-32-19-11-12-22(33-2)20(16-19)24-21-10-6-7-13-26(21,31)14-15-28(24)23(29)17-27-25(30)18-8-4-3-5-9-18/h3-5,8-9,11-12,16,21,24,31H,6-7,10,13-15,17H2,1-2H3,(H,27,30)/t21-,24-,26-/m0/s1
• InChIKey: YVCZOGRZHLJHNX-CVJWPJSTSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1R,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-2-oxoethyl}benzamide
• IUPAC传统名: N-{2-[(1R,4aS,8aS)-1-(2,5-dimethoxyphenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]-2-oxoethyl}benzamide

登记号

• PubChem SID: 164265750
• PubChem CID: 16402982

理论计算性质

• Acid pKa: 14.330322
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2161777
• LogD (pH = 7.4): 2.2161777
• Log P: 2.2161777
• 摩尔折射率: 125.0442 cm^3
• 极化性: 48.424915 Å^3
• 极化表面积: 88.1 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