(1S,5R)-3,6-bis(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 567339
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: N1(C(=O)c2nccnc2)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1nccnc1)c1nccnc1
• InChI: InChI=1S/C17H18N6O2/c24-16(14-7-18-3-5-20-14)22-9-12-1-2-13(11-22)23(10-12)17(25)15-8-19-4-6-21-15/h3-8,12-13H,1-2,9-11H2/t12-,13+/m0/s1
• InChIKey: CCTXQAGHXJFFKX-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3,6-bis(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-3,6-bis(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3,6-bis(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.3294768
• LogD (pH = 7.4): -1.3294764
• Log P: -1.3294764
• 摩尔折射率: 88.3714 cm^3
• 极化性: 33.52664 Å^3
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.88
• LOG S: -1.37
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 2