(1S,5R)-3-(5-acetylpyridin-2-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 860113
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: N1(C(=O)[C@@H]2CN(c3ncc(C(=O)C)cc3)C[C@H]1CC2)CC1CCC1
• Canonical SMILES: CC(=O)c1ccc(nc1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C19H25N3O2/c1-13(23)15-6-8-18(20-9-15)21-11-16-5-7-17(12-21)22(19(16)24)10-14-3-2-4-14/h6,8-9,14,16-17H,2-5,7,10-12H2,1H3/t16-,17+/m0/s1
• InChIKey: HGBXEQYOUDCMFN-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(5-acetylpyridin-2-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(5-acetylpyridin-2-yl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(5-acetyl-2-pyridinyl)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.07339
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8641446
• LogD (pH = 7.4): 1.9965357
• Log P: 1.998538
• Molar Refractivity: 93.1337 cm^3
• Polarizability: 35.430862 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.96
• LOG S: -3.26
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 4