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

• ChemBase ID: 829083
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)N[C@@H]1[C@H](NC2CCCCC2)CC1)O
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCCCC1)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C21H28N4O2/c26-20(24-18-11-10-17(18)22-14-6-2-1-3-7-14)13-12-19-21(27)25-16-9-5-4-8-15(16)23-19/h4-5,8-9,14,17-18,22H,1-3,6-7,10-13H2,(H,24,26)(H,25,27)/t17-,18+/m1/s1
• InChIKey: AMBYAULOLLNQDA-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.073137
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.2923552
• LogD (pH = 7.4): 0.45863312
• Log P: 2.6154754
• Molar Refractivity: 102.5685 cm^3
• Polarizability: 41.882656 Å^3
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.46
• LOG S: -3.99
• Polar Surface Area: 87.14 Å^2
• Rotatable Bonds: 6