4-{[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 656418
• 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)CN1C[C@@H]2C(=O)N([C@H](C1)CC2)C
• Canonical SMILES: CN1[C@H]2CC[C@@H](C1=O)CN(C2)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C13H18N4O3/c1-16-10-3-2-8(12(16)18)5-17(7-10)6-9-4-14-15-11(9)13(19)20/h4,8,10H,2-3,5-7H2,1H3,(H,14,15)(H,19,20)/t8-,10+/m1/s1
• InChIKey: IWKMWYRRWCCQCN-SCZZXKLOSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[(1R*,5S*)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0745125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7100573
• LogD (pH = 7.4): -2.7949722
• Log P: -2.7118628
• 摩尔折射率: 72.717 cm^3
• 极化性: 27.408728 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