2-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]amino}-N-(4-fluoro-2-methylphenyl)acetamide

• ChemBase ID: 610255
• Molecular Formular: C16H21FN2O
• Molecular Mass: 276.3491432
• Monoisotopic Mass: 276.16379152
• SMILES: N(c1c(cc(cc1)F)C)C(=O)CN[C@H]1[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CN[C@@H]1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C16H21FN2O/c1-10-6-13(17)4-5-14(10)19-16(20)9-18-15-8-11-2-3-12(15)7-11/h4-6,11-12,15,18H,2-3,7-9H2,1H3,(H,19,20)/t11-,12+,15+/m0/s1
• InChIKey: ZXJJQEDJTAPCKI-YWPYICTPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]amino}-N-(4-fluoro-2-methylphenyl)acetamide
• IUPAC Traditional name: 2-[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-ylamino]-N-(4-fluoro-2-methylphenyl)acetamide
• Synonyms: 2-[(1R*,2R*,4S*)-bicyclo[2.2.1]hept-2-ylamino]-N-(4-fluoro-2-methylphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.865013
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.1239316
• LogD (pH = 7.4): 1.3407108
• Log P: 2.918498
• Molar Refractivity: 77.9441 cm^3
• Polarizability: 29.588718 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.63
• LOG S: -3.46
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4