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

• ChemBase ID: 330544
• Molecular Formular: C15H20N4O3
• Molecular Mass: 304.3443
• Monoisotopic Mass: 304.15354052
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)CCO)C[C@H](C1)CC2
• Canonical SMILES: OCCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nccnc1
• InChI: InChI=1S/C15H20N4O3/c20-6-3-14(21)19-9-11-1-2-12(19)10-18(8-11)15(22)13-7-16-4-5-17-13/h4-5,7,11-12,20H,1-3,6,8-10H2/t11-,12+/m0/s1
• InChIKey: PEBUUPWRVAHVPA-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• IUPAC Traditional name: 3-hydroxy-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propan-1-one
• Synonyms: 3-oxo-3-[(1S*,5R*)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.771103
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.714392
• LogD (pH = 7.4): -1.7143916
• Log P: -1.7143915
• Molar Refractivity: 78.7883 cm^3
• Polarizability: 30.243105 Å^3
• Polar Surface Area: 86.63 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: -1.65
• LOG S: -1.32
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3