8-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-oxa-8-azaspiro[4.6]undecane

• ChemBase编号: 325909
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CCC2(OCCC2)CCC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1CN1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C19H24FN3O/c20-17-5-1-4-15(12-17)18-16(13-21-22-18)14-23-9-2-6-19(8-10-23)7-3-11-24-19/h1,4-5,12-13H,2-3,6-11,14H2,(H,21,22)
• InChIKey: NZTTZAOYJMQDCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-oxa-8-azaspiro[4.6]undecane
• IUPAC传统名: 8-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-oxa-8-azaspiro[4.6]undecane
• 别名: 8-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-oxa-8-azaspiro[4.6]undecane

理论计算性质

JChem

• Acid pKa: 14.416926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3362283
• LogD (pH = 7.4): 2.0893586
• Log P: 3.2027192
• 摩尔折射率: 93.8194 cm^3
• 极化性: 36.907772 Å^3
• 极化表面积: 41.15 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: 3.51
• LOG S: -3.59
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3