(2S,4R)-1-[(2,5-dimethylphenyl)methyl]-N-(2-phenylethyl)-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 465373
• Molecular Formular: C23H28N6O
• Molecular Mass: 404.50802
• Monoisotopic Mass: 404.23245955
• SMILES: N1([C@@H](C[C@@H](n2nnnc2)C1)C(=O)NCCc1ccccc1)Cc1c(ccc(c1)C)C
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1cc(C)ccc1C)n1cnnn1)NCCc1ccccc1
• InChI: InChI=1S/C23H28N6O/c1-17-8-9-18(2)20(12-17)14-28-15-21(29-16-25-26-27-29)13-22(28)23(30)24-11-10-19-6-4-3-5-7-19/h3-9,12,16,21-22H,10-11,13-15H2,1-2H3,(H,24,30)/t21-,22+/m1/s1
• InChIKey: JWUDLSSPKDWBHW-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(2,5-dimethylphenyl)methyl]-N-(2-phenylethyl)-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-[(2,5-dimethylphenyl)methyl]-N-(2-phenylethyl)-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(2,5-dimethylbenzyl)-N-(2-phenylethyl)-4-(1H-tetrazol-1-yl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.40956
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1723812
• LogD (pH = 7.4): 2.8207724
• Log P: 3.1906815
• Molar Refractivity: 130.7317 cm^3
• Polarizability: 44.844604 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.73
• LOG S: -4.55
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7