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

• ChemBase ID: 359411
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: c1(C(=O)N2C[C@@H]3N(CC4CC4)C[C@H](C2)CC3)cn(c(=O)cc1)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C18H25N3O2/c1-19-11-15(5-7-17(19)22)18(23)21-10-14-4-6-16(12-21)20(9-14)8-13-2-3-13/h5,7,11,13-14,16H,2-4,6,8-10,12H2,1H3/t14-,16-/m1/s1
• InChIKey: AUTOHJUUVDLCMV-GDBMZVCRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.7865257
• LogD (pH = 7.4): -1.3145579
• Log P: 0.51378435
• Molar Refractivity: 90.3703 cm^3
• Polarizability: 34.4304 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.47
• LOG S: -1.9
• Polar Surface Area: 45.55 Å^2
• Rotatable Bonds: 3