N-cyclopropyl-2-[(1S,4S)-5-(2-methoxy-5-phenylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide

• ChemBase ID: 511666
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)CC(=O)NC1CC1)c1cc(ccc1OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)CC(=O)NC1CC1)c1ccccc1
• InChI: InChI=1S/C23H25N3O3/c1-29-21-10-7-16(15-5-3-2-4-6-15)11-19(21)26-18-12-20(23(26)28)25(13-18)14-22(27)24-17-8-9-17/h2-7,10-11,17-18,20H,8-9,12-14H2,1H3,(H,24,27)/t18-,20-/m0/s1
• InChIKey: PYTANPFUXFJUOS-ICSRJNTNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-[(1S,4S)-5-(2-methoxy-5-phenylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide
• IUPAC Traditional name: N-cyclopropyl-2-[(1S,4S)-5-(2-methoxy-5-phenylphenyl)-6-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]acetamide
• Synonyms: N-cyclopropyl-2-[(1S*,4S*)-5-(4-methoxy-3-biphenylyl)-6-oxo-2,5-diazabicyclo[2.2.1]hept-2-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.9729595
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7098756
• LogD (pH = 7.4): 1.8036526
• Log P: 1.8049893
• Molar Refractivity: 109.4229 cm^3
• Polarizability: 43.95111 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.01
• LOG S: -4.62
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6