N-[(1S,2R)-2-aminocyclobutyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide

• ChemBase ID: 446236
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)N[C@@H]1[C@@H](CC1)N)O
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1N)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C15H18N4O2/c16-9-5-6-10(9)18-14(20)8-7-13-15(21)19-12-4-2-1-3-11(12)17-13/h1-4,9-10H,5-8,16H2,(H,18,20)(H,19,21)/t9-,10+/m1/s1
• InChIKey: LKTXNWABGVRMDJ-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-3-(3-hydroxy-2-quinoxalinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.072133
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.2624085
• LogD (pH = 7.4): -1.1191149
• Log P: 0.5717889
• Molar Refractivity: 76.7797 cm^3
• Polarizability: 31.555792 Å^3
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.16
• LOG S: -2.73
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 4