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

• ChemBase ID: 549068
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)N[C@H]1C[C@H](N)CC1)O
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C16H20N4O2/c17-10-5-6-11(9-10)18-15(21)8-7-14-16(22)20-13-4-2-1-3-12(13)19-14/h1-4,10-11H,5-9,17H2,(H,18,21)(H,20,22)/t10-,11-/m1/s1
• InChIKey: ANEYJEIDEFCUJI-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.077792
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.267228
• LogD (pH = 7.4): -1.7113874
• Log P: 0.4422645
• Molar Refractivity: 81.6451 cm^3
• Polarizability: 33.398136 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: 0.55
• LOG S: -1.86
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 4