(1R,9aR)-1-(2,6-difluorophenoxymethyl)-octahydro-1H-quinolizine

• ChemBase编号: 858574
• 分子式: C16H21F2NO
• 平均质量: 281.3408464
• 单一同位素质量: 281.15912074
• SMILES: c1(OC[C@H]2[C@@H]3N(CCC2)CCCC3)c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1OC[C@@H]1CCCN2[C@@H]1CCCC2)F
• InChI: InChI=1S/C16H21F2NO/c17-13-6-3-7-14(18)16(13)20-11-12-5-4-10-19-9-2-1-8-15(12)19/h3,6-7,12,15H,1-2,4-5,8-11H2/t12-,15+/m0/s1
• InChIKey: AHTIEDDNYDYTIG-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,9aR)-1-(2,6-difluorophenoxymethyl)-octahydro-1H-quinolizine
• IUPAC传统名: (1R,9aR)-1-(2,6-difluorophenoxymethyl)-octahydro-1H-quinolizine
• 别名: (1R,9aR)-1-[(2,6-difluorophenoxy)methyl]octahydro-2H-quinolizine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.25263557
• LogD (pH = 7.4): 1.7444292
• Log P: 3.5400753
• 摩尔折射率: 74.9365 cm^3
• 极化性: 28.8262 Å^3
• 极化表面积: 12.47 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: 2
• 质子供体: 0
• Log P: 4.08
• LOG S: -3.73
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 3