(2S,4S)-4-amino-N-(propan-2-yl)-1-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 688839
• Molecular Formular: C16H21N7O2
• Molecular Mass: 343.38364
• Monoisotopic Mass: 343.17567295
• SMILES: N1(C(=O)c2ccc(n3nnnc3)cc2)[C@H](C(=O)NC(C)C)C[C@@H](C1)N
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)NC(C)C)C(=O)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C16H21N7O2/c1-10(2)19-15(24)14-7-12(17)8-22(14)16(25)11-3-5-13(6-4-11)23-9-18-20-21-23/h3-6,9-10,12,14H,7-8,17H2,1-2H3,(H,19,24)/t12-,14-/m0/s1
• InChIKey: INEWFPSFALDFKS-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-(propan-2-yl)-1-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-isopropyl-1-[4-(1,2,3,4-tetrazol-1-yl)benzoyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-isopropyl-1-[4-(1H-tetrazol-1-yl)benzoyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.994609
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.5997043
• LogD (pH = 7.4): -2.3976412
• Log P: -0.6600633
• Molar Refractivity: 94.0973 cm^3
• Polarizability: 35.26583 Å^3
• Polar Surface Area: 119.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.99
• LOG S: -1.31
• Polar Surface Area: 119.03 Å^2
• Rotatable Bonds: 4