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

• ChemBase编号: 617412
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: N1(C(=O)c2ncccc2O)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cnccn1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ncccc1O
• InChI: InChI=1S/C18H19N5O3/c24-15-2-1-5-21-16(15)18(26)23-10-12-3-4-13(23)11-22(9-12)17(25)14-8-19-6-7-20-14/h1-2,5-8,12-13,24H,3-4,9-11H2/t12-,13+/m0/s1
• InChIKey: GINZKQJHBAEUPS-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5189366
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.23053831
• LogD (pH = 7.4): -0.0037130767
• Log P: 0.2346308
• 摩尔折射率: 92.5092 cm^3
• 极化性: 35.029636 Å^3
• 极化表面积: 99.52 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: 1
• Log P: -0.55
• LOG S: -2.62
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 2