(4aS,8aS)-2-[(2,3-difluoro-6-methoxyphenyl)methyl]-decahydroisoquinolin-4a-ol

• ChemBase编号: 736751
• 分子式: C17H23F2NO2
• 平均质量: 311.3668264
• 单一同位素质量: 311.16968542
• SMILES: c1(c(c(ccc1OC)F)F)CN1C[C@H]2[C@](CC1)(O)CCCC2
• Canonical SMILES: COc1ccc(c(c1CN1CC[C@@]2([C@H](C1)CCCC2)O)F)F
• InChI: InChI=1S/C17H23F2NO2/c1-22-15-6-5-14(18)16(19)13(15)11-20-9-8-17(21)7-3-2-4-12(17)10-20/h5-6,12,21H,2-4,7-11H2,1H3/t12-,17-/m0/s1
• InChIKey: FFGZJABKHFGFLI-SJCJKPOMSA-N

名称和登记号

名称

• IUPAC标准名: (4aS,8aS)-2-[(2,3-difluoro-6-methoxyphenyl)methyl]-decahydroisoquinolin-4a-ol
• IUPAC传统名: (4aS,8aS)-2-[(2,3-difluoro-6-methoxyphenyl)methyl]-octahydroisoquinolin-4a-ol
• 别名: (4aS*,8aS*)-2-(2,3-difluoro-6-methoxybenzyl)octahydroisoquinolin-4a(2H)-ol

理论计算性质

JChem

• Acid pKa: 14.471877
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.80243695
• LogD (pH = 7.4): 2.359204
• Log P: 2.6237001
• 摩尔折射率: 81.5984 cm^3
• 极化性: 31.308846 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.6
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3