2-[8-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid

• ChemBase编号: 740041
• 分子式: C15H20N4O5
• 平均质量: 336.3431
• 单一同位素质量: 336.14336976
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CC(=O)O)CC2)c(nn(c1)C)C
• Canonical SMILES: OC(=O)CN1CC2(OC1=O)CCN(CC2)C(=O)c1cn(nc1C)C
• InChI: InChI=1S/C15H20N4O5/c1-10-11(7-17(2)16-10)13(22)18-5-3-15(4-6-18)9-19(8-12(20)21)14(23)24-15/h7H,3-6,8-9H2,1-2H3,(H,20,21)
• InChIKey: KGKXNGWOCAZLTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4571264
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1179867
• LogD (pH = 7.4): -4.4593945
• Log P: -1.2469722
• 摩尔折射率: 93.7758 cm^3
• 极化性: 31.249521 Å^3
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.37
• 极化表面积: 104.97 Å^2
• 可自由旋转的化学键: 3