2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-6-fluorobenzonitrile

• ChemBase编号: 851333
• 分子式: C17H21FN2O
• 平均质量: 288.3598432
• 单一同位素质量: 288.16379152
• SMILES: c1(C#N)c(OC[C@H]2[C@@H]3N(CCC2)CCCC3)cccc1F
• Canonical SMILES: N#Cc1c(OC[C@@H]2CCCN3[C@@H]2CCCC3)cccc1F
• InChI: InChI=1S/C17H21FN2O/c18-15-6-3-8-17(14(15)11-19)21-12-13-5-4-10-20-9-2-1-7-16(13)20/h3,6,8,13,16H,1-2,4-5,7,9-10,12H2/t13-,16+/m0/s1
• InChIKey: HYQUERPOZUUPEA-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-6-fluorobenzonitrile
• IUPAC传统名: 2-[(1R,9aR)-octahydro-1H-quinolizin-1-ylmethoxy]-6-fluorobenzonitrile
• 别名: 2-fluoro-6-[(1R,9aR)-octahydro-2H-quinolizin-1-ylmethoxy]benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.0853788
• LogD (pH = 7.4): 1.3162339
• Log P: 3.2534695
• 摩尔折射率: 80.4417 cm^3
• 极化性: 30.97658 Å^3
• 极化表面积: 36.26 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: 0
• Log P: 3.43
• LOG S: -3.49
• 极化表面积: 36.26 Å^2
• 可自由旋转的化学键: 3