5-methoxy-2-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4H-pyran-4-one

• ChemBase ID: 633764
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: N1(C(=O)c2cc(=O)c(co2)OC)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C19H24N4O4/c1-12-15(21-11-20-12)9-22-6-13-3-4-14(8-22)23(7-13)19(25)17-5-16(24)18(26-2)10-27-17/h5,10-11,13-14H,3-4,6-9H2,1-2H3,(H,20,21)/t13-,14+/m0/s1
• InChIKey: GFEAQGRNGHOOHV-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-4H-pyran-4-one
• IUPAC Traditional name: 5-methoxy-2-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]pyran-4-one
• Synonyms: 5-methoxy-2-({(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}carbonyl)-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055654
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.8717573
• LogD (pH = 7.4): -0.3879308
• Log P: -0.20020127
• Molar Refractivity: 101.4829 cm^3
• Polarizability: 38.102165 Å^3
• Polar Surface Area: 87.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.96
• LOG S: -2.4
• Polar Surface Area: 91.67 Å^2
• Rotatable Bonds: 4