5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 400958
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: O=c1ccc(c[nH]1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C18H25N3O2/c22-17-7-5-15(8-19-17)18(23)21-11-14-4-6-16(12-21)20(10-14)9-13-2-1-3-13/h5,7-8,13-14,16H,1-4,6,9-12H2,(H,19,22)/t14-,16-/m1/s1
• InChIKey: NFKFQIVIZCLCIY-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1H-pyridin-2-one
• Synonyms: 5-{[(1R*,5R*)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.617275
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6324332
• LogD (pH = 7.4): -1.2967411
• Log P: 0.542364
• Molar Refractivity: 90.0746 cm^3
• Polarizability: 34.4304 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.68
• LOG S: -2.08
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3