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

• ChemBase ID: 344668
• Molecular Formular: C24H29FN6O2
• Molecular Mass: 452.5244632
• Monoisotopic Mass: 452.23360242
• SMILES: N1([C@@H](C[C@@H](n2nnnc2)C1)C(=O)NCCc1ccc(F)cc1)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1C[C@@H](C[C@H]1C(=O)NCCc1ccc(cc1)F)n1cnnn1
• InChI: InChI=1S/C24H29FN6O2/c1-16-17(2)23(33-3)9-6-19(16)13-30-14-21(31-15-27-28-29-31)12-22(30)24(32)26-11-10-18-4-7-20(25)8-5-18/h4-9,15,21-22H,10-14H2,1-3H3,(H,26,32)/t21-,22+/m1/s1
• InChIKey: PZPSADLSECWZIQ-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.556347
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.459395
• LogD (pH = 7.4): 2.9574652
• Log P: 3.175712
• Molar Refractivity: 137.4113 cm^3
• Polarizability: 47.04572 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.75
• LOG S: -4.79
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7