4-{[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 779464
• 分子式: C13H18N4O3
• 平均质量: 278.30702
• 单一同位素质量: 278.13789046
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1[C@H]2CC(=O)N(C[C@@H]1CC2)C
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C13H18N4O3/c1-16-7-10-3-2-9(4-11(16)18)17(10)6-8-5-14-15-12(8)13(19)20/h5,9-10H,2-4,6-7H2,1H3,(H,14,15)(H,19,20)/t9-,10+/m1/s1
• InChIKey: INORAUKOWMMYFD-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[(1S*,6R*)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.757803
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7596354
• LogD (pH = 7.4): -2.7778838
• Log P: -2.7597256
• 摩尔折射率: 72.4843 cm^3
• 极化性: 27.408726 Å^3
• 极化表面积: 89.53 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: 5
• 质子供体: 2
• Log P: -0.85
• LOG S: -1.81
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3