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

• ChemBase ID: 443532
• Molecular Formular: C25H25ClN6O2
• Molecular Mass: 476.958
• Monoisotopic Mass: 476.17275175
• SMILES: N1([C@@H](C[C@H](n2nnnc2)C1)C(=O)NCCc1ccccc1)Cc1oc(cc1)c1ccc(cc1)Cl
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1ccc(o1)c1ccc(cc1)Cl)n1cnnn1)NCCc1ccccc1
• InChI: InChI=1S/C25H25ClN6O2/c26-20-8-6-19(7-9-20)24-11-10-22(34-24)16-31-15-21(32-17-28-29-30-32)14-23(31)25(33)27-13-12-18-4-2-1-3-5-18/h1-11,17,21,23H,12-16H2,(H,27,33)/t21-,23-/m0/s1
• InChIKey: HRMNHPLSYGSKOB-GMAHTHKFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.970964
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8909285
• LogD (pH = 7.4): 3.2512844
• Log P: 3.3953564
• Molar Refractivity: 142.8587 cm^3
• Polarizability: 50.99666 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: 4.77
• LOG S: -5.76
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 8