8-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 520171
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C17H20N4O2/c22-16(21-9-5-17(6-10-21)4-1-11-23-17)15-12-14(19-20-15)13-2-7-18-8-3-13/h2-3,7-8,12H,1,4-6,9-11H2,(H,19,20)
• InChIKey: VFXJCPPVVKOJSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-[5-(pyridin-4-yl)-2H-pyrazole-3-carbonyl]-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-{[3-(4-pyridinyl)-1H-pyrazol-5-yl]carbonyl}-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 9.310011
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5926107
• LogD (pH = 7.4): 0.59628576
• Log P: 0.6015789
• 摩尔折射率: 87.0081 cm^3
• 极化性: 33.99451 Å^3
• 极化表面积: 71.11 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: 1
• Log P: -0.53
• LOG S: -2.33
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2