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

• ChemBase编号: 569742
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(Cc3c4c(non4)ccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1nccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccc2c1non2
• InChI: InChI=1S/C19H20N6O2/c26-19(17-8-20-6-7-21-17)25-10-13-4-5-15(12-25)24(9-13)11-14-2-1-3-16-18(14)23-27-22-16/h1-3,6-8,13,15H,4-5,9-12H2/t13-,15-/m1/s1
• InChIKey: OLUQPNKADMNFTJ-UKRRQHHQSA-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}-2,1,3-benzoxadiazole
• IUPAC传统名: 4-{[(1R,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-2,1,3-benzoxadiazole
• 别名: 4-{[(1R*,5R*)-3-(pyrazin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2,1,3-benzoxadiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6273226
• LogD (pH = 7.4): 0.117215455
• Log P: 0.71344525
• 摩尔折射率: 98.8049 cm^3
• 极化性: 38.421177 Å^3
• 极化表面积: 88.25 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: 7
• 质子供体: 0
• Log P: 0.54
• LOG S: -2.32
• 极化表面积: 88.25 Å^2
• 可自由旋转的化学键: 3