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

• ChemBase编号: 199440
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: [C@H]1(c2c(cc(cc2)OC)OC)[C@H]2[C@](CCN1CC#N)(O)CCCC2
• Canonical SMILES: N#CCN1CC[C@@]2([C@H]([C@@H]1c1ccc(cc1OC)OC)CCCC2)O
• InChI: InChI=1S/C19H26N2O3/c1-23-14-6-7-15(17(13-14)24-2)18-16-5-3-4-8-19(16,22)9-11-21(18)12-10-20/h6-7,13,16,18,22H,3-5,8-9,11-12H2,1-2H3/t16-,18-,19-/m0/s1
• InChIKey: JNNJEVXFLCNFBA-WDSOQIARSA-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]acetonitrile
• IUPAC传统名: 2-[(1R,4aS,8aS)-1-(2,4-dimethoxyphenyl)-4a-hydroxy-octahydroisoquinolin-2-yl]acetonitrile

登记号

• PubChem SID: 164255350
• PubChem CID: 7086892

理论计算性质

• Acid pKa: 14.451121
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6885269
• LogD (pH = 7.4): 1.775101
• Log P: 1.7763243
• 摩尔折射率: 92.3629 cm^3
• 极化性: 36.148815 Å^3
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 4
• 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