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

• ChemBase ID: 562187
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: N1(C(=O)Cc2ccc(NC(=O)C3CC3)cc2)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)C(=O)Cc1ccc(cc1)NC(=O)C1CC1
• InChI: InChI=1S/C19H23N3O3/c23-17-10-15-7-8-16(11-20-17)22(15)18(24)9-12-1-5-14(6-2-12)21-19(25)13-3-4-13/h1-2,5-6,13,15-16H,3-4,7-11H2,(H,20,23)(H,21,25)/t15-,16+/m1/s1
• InChIKey: VPORZBIFFXCJCZ-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.88
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 1.39

JChem

• Molar Refractivity: 93.6587 cm^3
• Polarizability: 35.71596 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.827729
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.75444627
• LogD (pH = 7.4): 0.7544462
• Log P: 0.7544464