2-[(1R,4aS,8aS)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide

• ChemBase编号: 199961
• 分子式: C26H34N2O5
• 平均质量: 454.55856
• 单一同位素质量: 454.2467722
• SMILES: N1([C@@H](c2c(cc(cc2)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)CN1CC[C@@]2([C@H]([C@@H]1c1ccc(cc1OC)OC)CCCC2)O
• InChI: InChI=1S/C26H34N2O5/c1-31-19-9-7-18(8-10-19)27-24(29)17-28-15-14-26(30)13-5-4-6-22(26)25(28)21-12-11-20(32-2)16-23(21)33-3/h7-12,16,22,25,30H,4-6,13-15,17H2,1-3H3,(H,27,29)/t22-,25-,26-/m0/s1
• InChIKey: VUVNSUMJMLJMSK-HRNNMHKYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,4aS,8aS)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide
• IUPAC传统名: 2-[(1R,4aS,8aS)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide

登记号

• PubChem SID: 164255871
• PubChem CID: 16399523

理论计算性质

• Acid pKa: 13.859159
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5109252
• LogD (pH = 7.4): 2.8568192
• Log P: 2.995006
• 摩尔折射率: 128.1241 cm^3
• 极化性: 49.616215 Å^3
• 极化表面积: 80.26 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

• 分类: Derivatives & analogs of Natural Compounds