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

• ChemBase编号: 526937
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: N1(C(=O)c2cnc(cc2)N)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: Nc1ccc(cn1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C18H20N6O2/c19-16-4-2-13(7-22-16)17(25)24-10-12-1-3-14(24)11-23(9-12)18(26)15-8-20-5-6-21-15/h2,4-8,12,14H,1,3,9-11H2,(H2,19,22)/t12-,14+/m0/s1
• InChIKey: UUICIBXIJTVLIU-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine
• IUPAC传统名: 5-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyridin-2-amine
• 别名: 5-{[(1S*,5R*)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.91635895
• LogD (pH = 7.4): -0.73505294
• Log P: -0.73212266
• 摩尔折射率: 95.9142 cm^3
• 极化性: 35.53485 Å^3
• 极化表面积: 105.31 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: 5
• 质子供体: 1
• Log P: -1.07
• LOG S: -2.17
• 极化表面积: 105.31 Å^2
• 可自由旋转的化学键: 2