(3S,4S)-4-cyclopropyl-1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 313283
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1nc(oc1)C(C)C)C(=O)O
• Canonical SMILES: CC(c1occ(n1)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O)C
• InChI: InChI=1S/C15H22N2O3/c1-9(2)14-16-11(8-20-14)5-17-6-12(10-3-4-10)13(7-17)15(18)19/h8-10,12-13H,3-7H2,1-2H3,(H,18,19)/t12-,13+/m0/s1
• InChIKey: SWLXUPUUELGWRA-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.32333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.001132
• LogD (pH = 7.4): -1.0439705
• Log P: -1.0008281
• Molar Refractivity: 73.8759 cm^3
• Polarizability: 28.937529 Å^3
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.1
• LOG S: -4.24
• Polar Surface Area: 66.57 Å^2
• Rotatable Bonds: 5