3-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-[(4-fluorophenyl)methyl]propanamide

• ChemBase ID: 839023
• Molecular Formular: C21H28FN3O2
• Molecular Mass: 373.4643232
• Monoisotopic Mass: 373.21655537
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)CCC(=O)NCc1ccc(F)cc1)CC1CC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CC1
• InChI: InChI=1S/C21H28FN3O2/c22-18-6-3-15(4-7-18)11-23-20(26)9-10-24-13-17-5-8-19(14-24)25(21(17)27)12-16-1-2-16/h3-4,6-7,16-17,19H,1-2,5,8-14H2,(H,23,26)/t17-,19+/m0/s1
• InChIKey: HCKAEDIUSWNKJE-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-[(4-fluorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-[(1S,5R)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-[(4-fluorophenyl)methyl]propanamide
• Synonyms: 3-[(1S*,5R*)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-N-(4-fluorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.861061
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2558683
• LogD (pH = 7.4): 0.46571627
• Log P: 1.727321
• Molar Refractivity: 101.8067 cm^3
• Polarizability: 39.3783 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.82
• LOG S: -3.48
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7