(2S,4R)-1-benzyl-N-methyl-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-amido}pyrrolidine-2-carboxamide

• ChemBase ID: 738834
• Molecular Formular: C19H21N7O2
• Molecular Mass: 379.41574
• Monoisotopic Mass: 379.17567295
• SMILES: c12n(nnn1)ccc(c2)C(=O)N[C@@H]1C[C@H](N(C1)Cc1ccccc1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1)NC(=O)c1ccn2c(c1)nnn2
• InChI: InChI=1S/C19H21N7O2/c1-20-19(28)16-10-15(12-25(16)11-13-5-3-2-4-6-13)21-18(27)14-7-8-26-17(9-14)22-23-24-26/h2-9,15-16H,10-12H2,1H3,(H,20,28)(H,21,27)/t15-,16+/m1/s1
• InChIKey: IVLPVXUILAXLMB-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-benzyl-N-methyl-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-amido}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-benzyl-N-methyl-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-7-amido}pyrrolidine-2-carboxamide
• Synonyms: N-{(3R,5S)-1-benzyl-5-[(methylamino)carbonyl]pyrrolidin-3-yl}tetrazolo[1,5-a]pyridine-7-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.53478
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.45109242
• LogD (pH = 7.4): 0.6121293
• Log P: 0.67524153
• Molar Refractivity: 115.873 cm^3
• Polarizability: 38.89284 Å^3
• Polar Surface Area: 104.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.9
• LOG S: -2.51
• Polar Surface Area: 104.52 Å^2
• Rotatable Bonds: 5