4-{[(1R,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzoic acid

• ChemBase编号: 542564
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(C(=O)O)cc1
• Canonical SMILES: O=C(c1cnccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H22N4O3/c25-19(18-9-21-7-8-22-18)24-12-15-3-6-17(13-24)23(11-15)10-14-1-4-16(5-2-14)20(26)27/h1-2,4-5,7-9,15,17H,3,6,10-13H2,(H,26,27)/t15-,17-/m1/s1
• InChIKey: UWXKXWBJRXSIQO-NVXWUHKLSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1R,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[(1R,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzoic acid
• 别名: 4-{[(1R*,5R*)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6681905
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6941152
• LogD (pH = 7.4): -1.7568891
• Log P: -1.6925739
• 摩尔折射率: 99.9843 cm^3
• 极化性: 38.115444 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.74
• LOG S: -2.5
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4