5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 857122
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: C(=O)(N1[C@@H]2CC[C@H]1CNCC2)c1c[nH]c(=O)cc1
• Canonical SMILES: O=c1ccc(c[nH]1)C(=O)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C13H17N3O2/c17-12-4-1-9(7-15-12)13(18)16-10-2-3-11(16)8-14-6-5-10/h1,4,7,10-11,14H,2-3,5-6,8H2,(H,15,17)/t10-,11+/m1/s1
• InChIKey: BDPJJXBXCCBKAM-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]-1H-pyridin-2-one
• Synonyms: 5-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-ylcarbonyl]pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.592784
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.7851393
• LogD (pH = 7.4): -2.1876655
• Log P: -0.9670876
• Molar Refractivity: 68.1623 cm^3
• Polarizability: 25.963377 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -1.28
• LOG S: -1.22
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 1