1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase ID: 784230
• Molecular Formular: C17H21N7O2
• Molecular Mass: 355.39434
• Monoisotopic Mass: 355.17567295
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)CCn3ncnc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)CCn1cncn1
• InChI: InChI=1S/C17H21N7O2/c25-16(3-6-23-12-19-11-21-23)24-9-13-1-2-14(24)10-22(8-13)17(26)15-7-18-4-5-20-15/h4-5,7,11-14H,1-3,6,8-10H2/t13-,14+/m0/s1
• InChIKey: YCJVOZDRXDWIGN-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• Synonyms: (1S*,5R*)-3-(2-pyrazinylcarbonyl)-6-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.4814715
• LogD (pH = 7.4): -1.4812313
• Log P: -1.4812282
• Molar Refractivity: 104.6625 cm^3
• Polarizability: 35.15463 Å^3
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.79
• LOG S: -1.57
• Polar Surface Area: 97.11 Å^2
• Rotatable Bonds: 4