(2S,4R)-4-amino-1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 539663
• Molecular Formular: C13H17N5O2
• Molecular Mass: 275.30638
• Monoisotopic Mass: 275.13822481
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)N)Cc1cc2c(non2)cc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccc2c(c1)non2)N
• InChI: InChI=1S/C13H17N5O2/c1-15-13(19)12-5-9(14)7-18(12)6-8-2-3-10-11(4-8)17-20-16-10/h2-4,9,12H,5-7,14H2,1H3,(H,15,19)/t9-,12+/m1/s1
• InChIKey: JTTWEMJDZWULNY-SKDRFNHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-methylpyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.316425
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5384448
• LogD (pH = 7.4): -2.4170604
• Log P: -0.47744364
• Molar Refractivity: 73.7427 cm^3
• Polarizability: 29.394136 Å^3
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.15
• LOG S: -2.65
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 3