2-[(1R,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetic acid

• ChemBase编号: 472393
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: N1(c2nccnc2)C[C@@H]2N(CC(=O)O)C[C@H](C1)CC2
• Canonical SMILES: OC(=O)CN1C[C@H]2CC[C@@H]1CN(C2)c1nccnc1
• InChI: InChI=1S/C13H18N4O2/c18-13(19)9-16-6-10-1-2-11(16)8-17(7-10)12-5-14-3-4-15-12/h3-5,10-11H,1-2,6-9H2,(H,18,19)/t10-,11-/m1/s1
• InChIKey: PJBJPCBVFIATEH-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1R,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetic acid
• IUPAC传统名: [(1R,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]acetic acid
• 别名: [(1R*,5R*)-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 0.61067957
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5947764
• LogD (pH = 7.4): -2.5988574
• Log P: -2.5948255
• 摩尔折射率: 70.4424 cm^3
• 极化性: 26.865269 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 0.79
• LOG S: -3.86
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3