3-methoxy-N-{3-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-oxopropyl}benzamide

• ChemBase ID: 831022
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: N1([C@H]2CC(=O)N(C[C@@H]1CC2)C)C(=O)CCNC(=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)NCCC(=O)N1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C19H25N3O4/c1-21-12-15-7-6-14(11-18(21)24)22(15)17(23)8-9-20-19(25)13-4-3-5-16(10-13)26-2/h3-5,10,14-15H,6-9,11-12H2,1-2H3,(H,20,25)/t14-,15+/m1/s1
• InChIKey: HQZJPZMOLWQEMC-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-N-{3-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-oxopropyl}benzamide
• IUPAC Traditional name: 3-methoxy-N-{3-[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]-3-oxopropyl}benzamide
• Synonyms: 3-methoxy-N-{3-[(1S*,6R*)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]-3-oxopropyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.603553
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.045491602
• LogD (pH = 7.4): -0.04549133
• Log P: -0.0454913
• Molar Refractivity: 96.2079 cm^3
• Polarizability: 36.942074 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.03
• LOG S: -3.16
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5