N-[(1R,3R)-3-aminocyclopentyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase ID: 696870
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: c1(C(=O)N[C@H]2C[C@H](N)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N[C@@H]1CC[C@H](C1)N)C
• InChI: InChI=1S/C13H21N3O2/c1-8(2)5-11-7-12(18-16-11)13(17)15-10-4-3-9(14)6-10/h7-10H,3-6,14H2,1-2H3,(H,15,17)/t9-,10-/m1/s1
• InChIKey: BEUGPVPHVNKYKI-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3R)-3-aminocyclopentyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC Traditional name: N-[(1R,3R)-3-aminocyclopentyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• Synonyms: N-[(1R*,3R*)-3-aminocyclopentyl]-3-isobutylisoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.6006
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3348196
• LogD (pH = 7.4): -1.784651
• Log P: 0.55645394
• Molar Refractivity: 69.4172 cm^3
• Polarizability: 26.46672 Å^3
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.19
• LOG S: -2.51
• Polar Surface Area: 81.15 Å^2
• Rotatable Bonds: 4