N-[(1R,3R)-3-aminocyclopentyl]-4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase ID: 313538
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: N1(c2cc(C(=O)N[C@H]3C[C@H](N)CC3)ccc2OCC1=O)C
• Canonical SMILES: N[C@@H]1CC[C@H](C1)NC(=O)c1ccc2c(c1)N(C)C(=O)CO2
• InChI: InChI=1S/C15H19N3O3/c1-18-12-6-9(2-5-13(12)21-8-14(18)19)15(20)17-11-4-3-10(16)7-11/h2,5-6,10-11H,3-4,7-8,16H2,1H3,(H,17,20)/t10-,11-/m1/s1
• InChIKey: AQZASTQZJLGQQL-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.850196
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.537474
• LogD (pH = 7.4): -2.9883335
• Log P: -0.51869607
• Molar Refractivity: 77.6127 cm^3
• Polarizability: 29.862007 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.05
• LOG S: -2.66
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 2