2-[(1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]acetamide

• ChemBase编号: 201144
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1([C@@H](c2cc(c(cc2)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)N
• Canonical SMILES: COc1cc(ccc1OC)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)N
• InChI: InChI=1S/C19H28N2O4/c1-24-15-7-6-13(11-16(15)25-2)18-14-5-3-4-8-19(14,23)9-10-21(18)12-17(20)22/h6-7,11,14,18,23H,3-5,8-10,12H2,1-2H3,(H2,20,22)/t14-,18-,19-/m0/s1
• InChIKey: NSLZZAZISRNRBN-JVPBZIDWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-decahydroisoquinolin-2-yl]acetamide
• IUPAC传统名: 2-[(1R,4aS,8aS)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]acetamide

登记号

• PubChem SID: 164257054
• PubChem CID: 7088068

理论计算性质

• Acid pKa: 14.430741
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6648114
• LogD (pH = 7.4): 0.74492645
• Log P: 0.9114328
• 摩尔折射率: 95.2058 cm^3
• 极化性: 37.52538 Å^3
• 极化表面积: 85.02 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

• 简要说明: Isomers
• 分类: Rare Derivatives of Natural Compounds