2-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid

• ChemBase ID: 703730
• Molecular Formular: C13H15N3O4
• Molecular Mass: 277.2759
• Monoisotopic Mass: 277.10625598
• SMILES: c1(nc(co1)C(=O)O)N1C[C@H](c2oc(cc2)C)[C@H](C1)N
• Canonical SMILES: Cc1ccc(o1)[C@H]1CN(C[C@@H]1N)c1occ(n1)C(=O)O
• InChI: InChI=1S/C13H15N3O4/c1-7-2-3-11(20-7)8-4-16(5-9(8)14)13-15-10(6-19-13)12(17)18/h2-3,6,8-9H,4-5,14H2,1H3,(H,17,18)/t8-,9-/m0/s1
• InChIKey: HZHISLGDTHBJBR-IUCAKERBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 2-[(3R,4S)-3-amino-4-(5-methylfuran-2-yl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid
• Synonyms: 2-[(3R*,4S*)-3-amino-4-(5-methyl-2-furyl)pyrrolidin-1-yl]-1,3-oxazole-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.676155
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4306147
• LogD (pH = 7.4): -1.3859653
• Log P: -1.3842518
• Molar Refractivity: 69.9151 cm^3
• Polarizability: 26.226482 Å^3
• Polar Surface Area: 105.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.04
• LOG S: -1.26
• Polar Surface Area: 105.73 Å^2
• Rotatable Bonds: 3