8-[4-(1H-pyrazol-3-yl)benzoyl]-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 788807
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C(=O)(N1CCC2(OCCC2)CC1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C18H21N3O2/c22-17(21-11-8-18(9-12-21)7-1-13-23-18)15-4-2-14(3-5-15)16-6-10-19-20-16/h2-6,10H,1,7-9,11-13H2,(H,19,20)
• InChIKey: UWUJIUYPCKJPLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(1H-pyrazol-3-yl)benzoyl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-[4-(1H-pyrazol-3-yl)benzoyl]-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-[4-(1H-pyrazol-3-yl)benzoyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 14.759283
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8991015
• LogD (pH = 7.4): 1.8992484
• Log P: 1.8992501
• 摩尔折射率: 89.2875 cm^3
• 极化性: 34.88246 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: 0.95
• LOG S: -2.28
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2