9-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-oxa-9-azaspiro[4.5]decane

• ChemBase编号: 852506
• 分子式: C18H20FN3O2
• 平均质量: 329.3687032
• 单一同位素质量: 329.15395512
• SMILES: c1(C(=O)N2CC3(OCC2)CCCC3)cc(n[nH]1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCOC2(C1)CCCC2
• InChI: InChI=1S/C18H20FN3O2/c19-14-5-3-13(4-6-14)15-11-16(21-20-15)17(23)22-9-10-24-18(12-22)7-1-2-8-18/h3-6,11H,1-2,7-10,12H2,(H,20,21)
• InChIKey: WEWODLRHIUMFCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[3-(4-fluorophenyl)-1H-pyrazole-5-carbonyl]-6-oxa-9-azaspiro[4.5]decane
• IUPAC传统名: 9-[5-(4-fluorophenyl)-2H-pyrazole-3-carbonyl]-6-oxa-9-azaspiro[4.5]decane
• 别名: 9-{[3-(4-fluorophenyl)-1H-pyrazol-5-yl]carbonyl}-6-oxa-9-azaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 9.3991375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7310977
• LogD (pH = 7.4): 2.7269473
• Log P: 2.7311711
• 摩尔折射率: 88.8526 cm^3
• 极化性: 34.551422 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.58
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2