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

• ChemBase ID: 574468
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: N1(C(=O)c2[nH]c(=O)ccc2)C[C@H]2N[C@@H](CC1)CC2
• Canonical SMILES: O=C(c1cccc(=O)[nH]1)N1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C13H17N3O2/c17-12-3-1-2-11(15-12)13(18)16-7-6-9-4-5-10(8-16)14-9/h1-3,9-10,14H,4-8H2,(H,15,17)/t9-,10+/m1/s1
• InChIKey: PYTPDQAUTCDAJW-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.5165
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.896675
• LogD (pH = 7.4): -3.4250083
• Log P: -1.6010851
• Molar Refractivity: 69.4684 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