(2S,4S)-4-amino-1-(2,1,3-benzoxadiazole-5-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 838682
• Molecular Formular: C12H12N4O4
• Molecular Mass: 276.24808
• Monoisotopic Mass: 276.08585488
• SMILES: N1(C(=O)c2cc3c(non3)cc2)[C@H](C(=O)O)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)O)C(=O)c1ccc2c(c1)non2
• InChI: InChI=1S/C12H12N4O4/c13-7-4-10(12(18)19)16(5-7)11(17)6-1-2-8-9(3-6)15-20-14-8/h1-3,7,10H,4-5,13H2,(H,18,19)/t7-,10-/m0/s1
• InChIKey: FVGPHCMJDRTVGT-XVKPBYJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-(2,1,3-benzoxadiazole-5-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-amino-1-(2,1,3-benzoxadiazole-5-carbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-amino-1-(2,1,3-benzoxadiazol-5-ylcarbonyl)-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.625406
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.8048477
• LogD (pH = 7.4): -2.8043714
• Log P: -2.801884
• Molar Refractivity: 67.3529 cm^3
• Polarizability: 26.419579 Å^3
• Polar Surface Area: 122.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -1.51
• LOG S: -1.24
• Polar Surface Area: 122.55 Å^2
• Rotatable Bonds: 2