4-(5-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1H-pyrazol-3-yl)phenol

• ChemBase编号: 483841
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C18H21N3O3/c22-14-4-2-13(3-5-14)15-12-16(20-19-15)17(23)21-9-7-18(8-10-21)6-1-11-24-18/h2-5,12,22H,1,6-11H2,(H,19,20)
• InChIKey: JQZMZCUGWVREGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1H-pyrazol-3-yl)phenol
• IUPAC传统名: 4-(5-{1-oxa-8-azaspiro[4.5]decane-8-carbonyl}-1H-pyrazol-3-yl)phenol
• 别名: 4-[5-(1-oxa-8-azaspiro[4.5]dec-8-ylcarbonyl)-1H-pyrazol-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.135399
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5155653
• LogD (pH = 7.4): 1.5078654
• Log P: 1.515686
• 摩尔折射率: 91.1459 cm^3
• 极化性: 35.492172 Å^3
• 极化表面积: 78.45 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: 4
• 质子供体: 2
• Log P: 0.08
• LOG S: -2.39
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 2