4-{2-oxo-8-[2-(1H-pyrazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}butanoic acid

• ChemBase编号: 542598
• 分子式: C18H26N4O5
• 平均质量: 378.42284
• 单一同位素质量: 378.19031995
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C(n1nccc1)CC)CC2)CCCC(=O)O
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)OC(=O)N(C2)CCCC(=O)O)n1cccn1
• InChI: InChI=1S/C18H26N4O5/c1-2-14(22-10-4-8-19-22)16(25)20-11-6-18(7-12-20)13-21(17(26)27-18)9-3-5-15(23)24/h4,8,10,14H,2-3,5-7,9,11-13H2,1H3,(H,23,24)
• InChIKey: SYQIZPITPXOQCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-oxo-8-[2-(1H-pyrazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}butanoic acid
• IUPAC传统名: 4-{2-oxo-8-[2-(pyrazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}butanoic acid
• 别名: 4-{2-oxo-8-[2-(1H-pyrazol-1-yl)butanoyl]-1-oxa-3,8-diazaspiro[4.5]dec-3-yl}butanoic acid

理论计算性质

JChem

• Acid pKa: 4.3266454
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.96152705
• LogD (pH = 7.4): -2.704911
• Log P: 0.23967795
• 摩尔折射率: 106.485 cm^3
• 极化性: 37.05992 Å^3
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.78
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 7