3-{8-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}propanoic acid

• ChemBase编号: 863872
• 分子式: C17H24N4O5
• 平均质量: 364.39626
• 单一同位素质量: 364.17466989
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)CCn1nccc1C)CC2)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CC2(OC1=O)CCN(CC2)C(=O)CCn1nccc1C
• InChI: InChI=1S/C17H24N4O5/c1-13-2-7-18-21(13)9-3-14(22)19-10-5-17(6-11-19)12-20(16(25)26-17)8-4-15(23)24/h2,7H,3-6,8-12H2,1H3,(H,23,24)
• InChIKey: JYLUTFGJGACENP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{8-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}propanoic acid
• IUPAC传统名: 3-{8-[3-(5-methylpyrazol-1-yl)propanoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}propanoic acid
• 别名: 3-{8-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.2229867
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.007965
• LogD (pH = 7.4): -3.7264473
• Log P: -0.8365874
• 摩尔折射率: 102.5612 cm^3
• 极化性: 35.16206 Å^3
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.27
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 6