(1S,5R)-N-(4-acetylphenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 736416
• Molecular Formular: C20H25N3O3
• Molecular Mass: 355.4308
• Monoisotopic Mass: 355.18959168
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Nc3ccc(C(=O)C)cc3)C[C@H]1CC2)CC1CC1
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C20H25N3O3/c1-13(24)15-4-7-17(8-5-15)21-20(26)22-11-16-6-9-18(12-22)23(19(16)25)10-14-2-3-14/h4-5,7-8,14,16,18H,2-3,6,9-12H2,1H3,(H,21,26)/t16-,18+/m0/s1
• InChIKey: UWFHNEZZVWYRPE-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N-(4-acetylphenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1S,5R)-N-(4-acetylphenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1S*,5R*)-N-(4-acetylphenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.854707
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4206567
• LogD (pH = 7.4): 1.4206558
• Log P: 1.4206573
• Molar Refractivity: 99.2806 cm^3
• Polarizability: 37.533504 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.4
• LOG S: -2.99
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 4