(2S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-acetamido-N,N-diethylpyrrolidine-2-carboxamide

• ChemBase ID: 731532
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)C)Cc1c2c(non2)ccc1
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1Cc1cccc2c1non2)NC(=O)C)CC
• InChI: InChI=1S/C18H25N5O3/c1-4-22(5-2)18(25)16-9-14(19-12(3)24)11-23(16)10-13-7-6-8-15-17(13)21-26-20-15/h6-8,14,16H,4-5,9-11H2,1-3H3,(H,19,24)/t14-,16+/m1/s1
• InChIKey: JNDOSYMYSXAGMF-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-acetamido-N,N-diethylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-acetamido-N,N-diethylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(acetylamino)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-N,N-diethyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.490945
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2529596
• LogD (pH = 7.4): 0.12642623
• Log P: 0.27869496
• Molar Refractivity: 97.5804 cm^3
• Polarizability: 38.292812 Å^3
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.17
• LOG S: -3.28
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 6