(2S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid

• ChemBase ID: 745921
• Molecular Formular: C14H18N4O3
• Molecular Mass: 290.31772
• Monoisotopic Mass: 290.13789046
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1c2c(non2)ccc1
• Canonical SMILES: CN([C@@H]1C[C@H](N(C1)Cc1cccc2c1non2)C(=O)O)C
• InChI: InChI=1S/C14H18N4O3/c1-17(2)10-6-12(14(19)20)18(8-10)7-9-4-3-5-11-13(9)16-21-15-11/h3-5,10,12H,6-8H2,1-2H3,(H,19,20)/t10-,12+/m1/s1
• InChIKey: IFOBBSHBJARISY-PWSUYJOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(dimethylamino)pyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.963163
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.180863
• LogD (pH = 7.4): -1.8166913
• Log P: -1.8147544
• Molar Refractivity: 77.0931 cm^3
• Polarizability: 30.54668 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.38
• LOG S: -4.57
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 4