(2S,4R)-4-amino-N-(propan-2-yl)-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxamide

• ChemBase ID: 744251
• Molecular Formular: C15H24N4O3
• Molecular Mass: 308.37606
• Monoisotopic Mass: 308.18484065
• SMILES: N1(C(=O)c2cc(no2)C(C)C)[C@H](C(=O)NC(C)C)C[C@H](C1)N
• Canonical SMILES: N[C@@H]1C[C@H](N(C1)C(=O)c1onc(c1)C(C)C)C(=O)NC(C)C
• InChI: InChI=1S/C15H24N4O3/c1-8(2)11-6-13(22-18-11)15(21)19-7-10(16)5-12(19)14(20)17-9(3)4/h6,8-10,12H,5,7,16H2,1-4H3,(H,17,20)/t10-,12+/m1/s1
• InChIKey: LHKDQXDHBFFHPM-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-(propan-2-yl)-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-isopropyl-1-(3-isopropyl-1,2-oxazole-5-carbonyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-isopropyl-1-[(3-isopropylisoxazol-5-yl)carbonyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.795927
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.977683
• LogD (pH = 7.4): -1.7755914
• Log P: -0.038048856
• Molar Refractivity: 82.2748 cm^3
• Polarizability: 31.398441 Å^3
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.86
• LOG S: -1.17
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 4