3-amino-1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 732966
• Molecular Formular: C12H19N3O3
• Molecular Mass: 253.29756
• Monoisotopic Mass: 253.14264148
• SMILES: C1(C(=O)O)(CN(Cc2cc(no2)C(C)C)CC1)N
• Canonical SMILES: OC(=O)C1(N)CCN(C1)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C12H19N3O3/c1-8(2)10-5-9(18-14-10)6-15-4-3-12(13,7-15)11(16)17/h5,8H,3-4,6-7,13H2,1-2H3,(H,16,17)
• InChIKey: QHUHDYIJOKHQSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 3-amino-1-[(3-isopropyl-1,2-oxazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
• Synonyms: 3-amino-1-[(3-isopropylisoxazol-5-yl)methyl]pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3055607
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3509738
• LogD (pH = 7.4): -1.8796648
• Log P: -1.8904688
• Molar Refractivity: 66.3539 cm^3
• Polarizability: 25.688084 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.17
• LOG S: -3.26
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 4