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

• ChemBase ID: 507004
• Molecular Formular: C14H23N3O3
• Molecular Mass: 281.35072
• Monoisotopic Mass: 281.17394161
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1nc(oc1)C(C)C
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1Cc1coc(n1)C(C)C)N(C)C
• InChI: InChI=1S/C14H23N3O3/c1-9(2)13-15-10(8-20-13)6-17-7-11(16(3)4)5-12(17)14(18)19/h8-9,11-12H,5-7H2,1-4H3,(H,18,19)/t11-,12+/m1/s1
• InChIKey: PKFLEZNORFSCFV-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(dimethylamino)-1-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-4-(dimethylamino)-1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
• Synonyms: (4R)-4-(dimethylamino)-1-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.419653
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7963378
• LogD (pH = 7.4): -1.7706273
• Log P: -1.7695806
• Molar Refractivity: 74.8456 cm^3
• Polarizability: 29.351086 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.04
• LOG S: -3.36
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 5