(2S,4S)-1-{[5-(4-chlorophenyl)furan-2-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 316518
• Molecular Formular: C25H24ClFN6O2
• Molecular Mass: 494.9484632
• Monoisotopic Mass: 494.16332994
• SMILES: N1([C@@H](C[C@H](n2nnnc2)C1)C(=O)NCCc1ccc(F)cc1)Cc1oc(cc1)c1ccc(cc1)Cl
• Canonical SMILES: Fc1ccc(cc1)CCNC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(o1)c1ccc(cc1)Cl)n1cnnn1
• InChI: InChI=1S/C25H24ClFN6O2/c26-19-5-3-18(4-6-19)24-10-9-22(35-24)15-32-14-21(33-16-29-30-31-33)13-23(32)25(34)28-12-11-17-1-7-20(27)8-2-17/h1-10,16,21,23H,11-15H2,(H,28,34)/t21-,23-/m0/s1
• InChIKey: XKQHQFSIXOTXFF-GMAHTHKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-{[5-(4-chlorophenyl)furan-2-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-1-{[5-(4-chlorophenyl)furan-2-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-{[5-(4-chlorophenyl)-2-furyl]methyl}-N-[2-(4-fluorophenyl)ethyl]-4-(1H-tetrazol-1-yl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.370939
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0315876
• LogD (pH = 7.4): 3.3933837
• Log P: 3.5380583
• Molar Refractivity: 143.0751 cm^3
• Polarizability: 50.67705 Å^3
• Polar Surface Area: 89.08 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: 4.92
• LOG S: -6.12
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 8