(1R,5S,6R)-3-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 759911
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1nc(oc1)C(C)C
• Canonical SMILES: CC(c1occ(n1)CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)O)C
• InChI: InChI=1S/C13H18N2O3/c1-7(2)12-14-8(6-18-12)3-15-4-9-10(5-15)11(9)13(16)17/h6-7,9-11H,3-5H2,1-2H3,(H,16,17)/t9-,10+,11+
• InChIKey: IOXCGOVEAAJFLN-URLYPYJESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC Traditional name: (1R,5S,6R)-3-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• Synonyms: (1R*,5S*,6r)-3-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5001917
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9466578
• LogD (pH = 7.4): -2.1515121
• Log P: -1.9517822
• Molar Refractivity: 64.7509 cm^3
• Polarizability: 25.27396 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.14
• LOG S: -2.98
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 4