(2S,4S)-N-[(4-methylphenyl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 357458
• Molecular Formular: C23H26N6O
• Molecular Mass: 402.49214
• Monoisotopic Mass: 402.21680948
• SMILES: n1(nnnc1)[C@H]1C[C@H](N(C1)C/C=C/c1ccccc1)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1C/C=C/c1ccccc1)n1cnnn1)NCc1ccc(cc1)C
• InChI: InChI=1S/C23H26N6O/c1-18-9-11-20(12-10-18)15-24-23(30)22-14-21(29-17-25-26-27-29)16-28(22)13-5-8-19-6-3-2-4-7-19/h2-12,17,21-22H,13-16H2,1H3,(H,24,30)/b8-5+/t21-,22-/m0/s1
• InChIKey: GQYYTFPMIFXAKC-SBENCIRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-[(4-methylphenyl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-[(4-methylphenyl)methyl]-1-[(2E)-3-phenylprop-2-en-1-yl]-4-(1,2,3,4-tetrazol-1-yl)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-(4-methylbenzyl)-1-[(2E)-3-phenyl-2-propen-1-yl]-4-(1H-tetrazol-1-yl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.154523
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5624704
• LogD (pH = 7.4): 2.8734443
• Log P: 2.9985144
• Molar Refractivity: 131.2541 cm^3
• Polarizability: 44.75602 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: 3.67
• LOG S: -4.42
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7