(1S,3R)-3-amino-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)cyclopentane-1-carboxamide

• ChemBase ID: 716329
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: N1c2c(OCC1=O)cc(NC(=O)[C@@H]1C[C@H](N)CC1)cc2
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)Nc1ccc2c(c1)OCC(=O)N2
• InChI: InChI=1S/C14H17N3O3/c15-9-2-1-8(5-9)14(19)16-10-3-4-11-12(6-10)20-7-13(18)17-11/h3-4,6,8-9H,1-2,5,7,15H2,(H,16,19)(H,17,18)/t8-,9+/m0/s1
• InChIKey: KLFNPQZNNOUWRX-DTWKUNHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-amino-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)cyclopentane-1-carboxamide
• IUPAC Traditional name: (1S,3R)-3-amino-N-(3-oxo-2,4-dihydro-1,4-benzoxazin-7-yl)cyclopentane-1-carboxamide
• Synonyms: (1S*,3R*)-3-amino-N-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-7-yl)cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.703309
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.856836
• LogD (pH = 7.4): -2.4520555
• Log P: 0.023695722
• Molar Refractivity: 75.6163 cm^3
• Polarizability: 28.22888 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.0
• LOG S: -1.66
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 2