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

• ChemBase编号: 775191
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(Cc3c(nccc3)N)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1nccnc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1cccnc1N
• InChI: InChI=1S/C18H22N6O/c19-17-14(2-1-5-22-17)11-23-9-13-3-4-15(23)12-24(10-13)18(25)16-8-20-6-7-21-16/h1-2,5-8,13,15H,3-4,9-12H2,(H2,19,22)/t13-,15-/m1/s1
• InChIKey: CSTPDPXGEXKNPM-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0107243
• LogD (pH = 7.4): -0.3837596
• Log P: -0.08871829
• 摩尔折射率: 95.5851 cm^3
• 极化性: 36.019287 Å^3
• 极化表面积: 88.24 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: 5
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.52
• 极化表面积: 88.24 Å^2
• 可自由旋转的化学键: 3