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

• ChemBase编号: 353105
• 分子式: C19H20N6OS
• 平均质量: 380.4667
• 单一同位素质量: 380.14193029
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(Cc3cc4c(nsn4)cc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1cnccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C19H20N6OS/c26-19(18-8-20-5-6-21-18)25-11-14-1-3-15(12-25)24(10-14)9-13-2-4-16-17(7-13)23-27-22-16/h2,4-8,14-15H,1,3,9-12H2/t14-,15-/m1/s1
• InChIKey: VLBMNSRCZSEYFR-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.12628207
• LogD (pH = 7.4): 1.3207786
• Log P: 1.5070516
• 摩尔折射率: 103.2105 cm^3
• 极化性: 40.23824 Å^3
• 极化表面积: 75.11 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: 6
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.68
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3