5-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-1-azabicyclo[3.2.1]octane

• ChemBase编号: 720970
• 分子式: C18H25FN2O
• 平均质量: 304.4023032
• 单一同位素质量: 304.19509165
• SMILES: c1(c(c(OC23CN(CC2)CCC3)ccc1)F)CN1CCCC1
• Canonical SMILES: Fc1c(cccc1OC12CCCN(C2)CC1)CN1CCCC1
• InChI: InChI=1S/C18H25FN2O/c19-17-15(13-20-9-1-2-10-20)5-3-6-16(17)22-18-7-4-11-21(14-18)12-8-18/h3,5-6H,1-2,4,7-14H2
• InChIKey: ATLHUGNILCQGLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-1-azabicyclo[3.2.1]octane
• IUPAC传统名: 5-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-1-azabicyclo[3.2.1]octane
• 别名: 5-[2-fluoro-3-(pyrrolidin-1-ylmethyl)phenoxy]-1-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.034787
• LogD (pH = 7.4): 0.27963194
• Log P: 2.6018832
• 摩尔折射率: 86.8376 cm^3
• 极化性: 33.614418 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.45
• LOG S: -2.5
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4