(2S,4S)-4-amino-1-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 603596
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: N1(C(=O)c2cc3n(c(=O)oc3cc2)C)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1ccc2c(c1)n(C)c(=O)o2
• InChI: InChI=1S/C17H22N4O4/c1-9(2)19-15(22)13-7-11(18)8-21(13)16(23)10-4-5-14-12(6-10)20(3)17(24)25-14/h4-6,9,11,13H,7-8,18H2,1-3H3,(H,19,22)/t11-,13-/m0/s1
• InChIKey: FLVNJYYKVARNDO-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carbonyl)-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-isopropyl-1-(3-methyl-2-oxo-1,3-benzoxazole-5-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-N-isopropyl-1-[(3-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-5-yl)carbonyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.758665
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4146817
• LogD (pH = 7.4): -2.2126186
• Log P: -0.4750408
• Molar Refractivity: 90.4845 cm^3
• Polarizability: 34.787098 Å^3
• Polar Surface Area: 104.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.8
• LOG S: -1.5
• Polar Surface Area: 110.57 Å^2
• Rotatable Bonds: 3