N-[(1R,3R)-3-aminocyclopentyl]-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide

• ChemBase ID: 503104
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: N1c2c(OCC1=O)ccc(c2)CC(=O)N[C@H]1C[C@H](N)CC1
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)Cc1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C15H19N3O3/c16-10-2-3-11(7-10)17-14(19)6-9-1-4-13-12(5-9)18-15(20)8-21-13/h1,4-5,10-11H,2-3,6-8,16H2,(H,17,19)(H,18,20)/t10-,11-/m1/s1
• InChIKey: QFRCRGWTXRUFAV-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-2-(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)acetamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.60498
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.4213538
• LogD (pH = 7.4): -2.8717904
• Log P: -0.53700924
• Molar Refractivity: 78.5482 cm^3
• Polarizability: 30.072565 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.39
• LOG S: -1.43
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 3