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

• ChemBase编号: 201433
• 分子式: C22H34N2O4
• 平均质量: 390.51636
• 单一同位素质量: 390.25185758
• SMILES: N1([C@@H](c2c(cc(cc2)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)NCCC
• Canonical SMILES: CCCNC(=O)CN1CC[C@@]2([C@H]([C@@H]1c1ccc(cc1OC)OC)CCCC2)O
• InChI: InChI=1S/C22H34N2O4/c1-4-12-23-20(25)15-24-13-11-22(26)10-6-5-7-18(22)21(24)17-9-8-16(27-2)14-19(17)28-3/h8-9,14,18,21,26H,4-7,10-13,15H2,1-3H3,(H,23,25)/t18-,21-,22-/m0/s1
• InChIKey: DMZMXVGCMNPARZ-NYVOZVTQSA-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-propylacetamide
• IUPAC传统名: 2-[(1R,4aS,8aS)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]-N-propylacetamide

登记号

• PubChem SID: 164257343
• PubChem CID: 11875422

理论计算性质

• Acid pKa: 14.398059
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.36862043
• LogD (pH = 7.4): 1.8236054
• Log P: 2.014439
• 摩尔折射率: 109.3751 cm^3
• 极化性: 43.041016 Å^3
• 极化表面积: 71.03 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