(2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(4-phenylphenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 520654
• Molecular Formular: C28H30N6O2
• Molecular Mass: 482.5768
• Monoisotopic Mass: 482.24302423
• SMILES: N1([C@@H](C[C@H](n2nnnc2)C1)C(=O)NCCc1c(OC)cccc1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: COc1ccccc1CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)c1ccccc1)n1cnnn1
• InChI: InChI=1S/C28H30N6O2/c1-36-27-10-6-5-9-24(27)15-16-29-28(35)26-17-25(34-20-30-31-32-34)19-33(26)18-21-11-13-23(14-12-21)22-7-3-2-4-8-22/h2-14,20,25-26H,15-19H2,1H3,(H,29,35)/t25-,26-/m0/s1
• InChIKey: WHCQHTOLRSGARU-UIOOFZCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(4-phenylphenyl)methyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-[2-(2-methoxyphenyl)ethyl]-1-[(4-phenylphenyl)methyl]-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-(4-biphenylylmethyl)-N-[2-(2-methoxyphenyl)ethyl]-4-(1H-tetrazol-1-yl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179901
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9016298
• LogD (pH = 7.4): 3.4202683
• Log P: 3.6533928
• Molar Refractivity: 152.2487 cm^3
• Polarizability: 54.789898 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.59
• LOG S: -5.39
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 8