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

• ChemBase编号: 538790
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1C[C@H]2N(C[C@@H](C1)CC2)C
• Canonical SMILES: CN1C[C@@H]2CC[C@H]1CN(C2)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C13H20N4O2/c1-16-5-9-2-3-11(16)8-17(6-9)7-10-4-14-15-12(10)13(18)19/h4,9,11H,2-3,5-8H2,1H3,(H,14,15)(H,18,19)/t9-,11-/m0/s1
• InChIKey: OSYUGGMAASRAKZ-ONGXEEELSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0536554
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.627286
• LogD (pH = 7.4): -2.0708642
• Log P: -2.0740345
• 摩尔折射率: 73.0438 cm^3
• 极化性: 27.664474 Å^3
• 极化表面积: 72.46 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: -0.34
• LOG S: -0.84
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 3