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

• ChemBase ID: 775191
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1R,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyridin-2-amine
• IUPAC Traditional name: 3-{[(1R,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyridin-2-amine
• Synonyms: 3-{[(1R*,5R*)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.0107243
• LogD (pH = 7.4): -0.3837596
• Log P: -0.08871829
• Molar Refractivity: 95.5851 cm^3
• Polarizability: 36.019287 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.54
• LOG S: -2.52
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 3