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

• ChemBase编号: 201927
• 分子式: C21H31NO4
• 平均质量: 361.47514
• 单一同位素质量: 361.22530848
• SMILES: N1([C@@H](c2c(cc(cc2)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)C(=O)CCC
• Canonical SMILES: CCCC(=O)N1CC[C@@]2([C@H]([C@@H]1c1ccc(cc1OC)OC)CCCC2)O
• InChI: InChI=1S/C21H31NO4/c1-4-7-19(23)22-13-12-21(24)11-6-5-8-17(21)20(22)16-10-9-15(25-2)14-18(16)26-3/h9-10,14,17,20,24H,4-8,11-13H2,1-3H3/t17-,20-,21-/m0/s1
• InChIKey: JIMJQWPAOQTXPM-YYWHXJBOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257837
• PubChem CID: 11875471

理论计算性质

• Acid pKa: 14.449619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6123881
• LogD (pH = 7.4): 2.612391
• Log P: 2.612391
• 摩尔折射率: 100.7981 cm^3
• 极化性: 39.673088 Å^3
• 极化表面积: 59.0 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

• 分类: Derivatives & analogs of Natural Compounds