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

• ChemBase编号: 516269
• 分子式: C18H26N4O5
• 平均质量: 378.42284
• 单一同位素质量: 378.19031995
• SMILES: n1n(c(c(c1C)CCC(=O)N1CCC2(OC(=O)N(C2)CC(=O)O)CC1)C)C
• Canonical SMILES: OC(=O)CN1CC2(OC1=O)CCN(CC2)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H26N4O5/c1-12-14(13(2)20(3)19-12)4-5-15(23)21-8-6-18(7-9-21)11-22(10-16(24)25)17(26)27-18/h4-11H2,1-3H3,(H,24,25)
• InChIKey: ODLRNOJLKDXZGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-8-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid
• IUPAC传统名: {2-oxo-8-[3-(trimethylpyrazol-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid
• 别名: {2-oxo-8-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-1-oxa-3,8-diazaspiro[4.5]dec-3-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.7192628
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4060485
• LogD (pH = 7.4): -3.8078318
• Log P: -1.007327
• 摩尔折射率: 107.5779 cm^3
• 极化性: 36.833347 Å^3
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.7
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 5