8-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-3-ol

• ChemBase编号: 474008
• 分子式: C18H22FN3O2
• 平均质量: 331.3845832
• 单一同位素质量: 331.16960518
• SMILES: n1(ncc(c1)CN1CCC2(OCC(C2)O)CC1)c1c(F)cccc1
• Canonical SMILES: OC1COC2(C1)CCN(CC2)Cc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C18H22FN3O2/c19-16-3-1-2-4-17(16)22-12-14(10-20-22)11-21-7-5-18(6-8-21)9-15(23)13-24-18/h1-4,10,12,15,23H,5-9,11,13H2
• InChIKey: DLRISGHYWPGOKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-3-ol
• IUPAC传统名: 8-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-3-ol
• 别名: 8-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-oxa-8-azaspiro[4.5]decan-3-ol

理论计算性质

JChem

• Acid pKa: 14.372929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4951125
• LogD (pH = 7.4): 0.27114278
• Log P: 1.2862177
• 摩尔折射率: 90.4028 cm^3
• 极化性: 35.02395 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.34
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 3