N-(3-{2-oxo-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethoxy}phenyl)propanamide

• ChemBase ID: 673453
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: N1([C@H]2CC(=O)NC[C@@H]1CC2)C(=O)COc1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)OCC(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C18H23N3O4/c1-2-16(22)20-12-4-3-5-15(8-12)25-11-18(24)21-13-6-7-14(21)10-19-17(23)9-13/h3-5,8,13-14H,2,6-7,9-11H2,1H3,(H,19,23)(H,20,22)/t13-,14+/m1/s1
• InChIKey: UGYJLSOIHIPIGM-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{2-oxo-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethoxy}phenyl)propanamide
• IUPAC Traditional name: N-(3-{2-oxo-2-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]ethoxy}phenyl)propanamide
• Synonyms: N-(3-{2-oxo-2-[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]ethoxy}phenyl)propanamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.577551
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.35774973
• LogD (pH = 7.4): 0.3577495
• Log P: 0.35774976
• Molar Refractivity: 92.1266 cm^3
• Polarizability: 35.307983 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.82
• LOG S: -2.42
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5