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

• ChemBase ID: 437937
• Molecular Formular: C22H23ClN6O
• Molecular Mass: 422.91062
• Monoisotopic Mass: 422.16218707
• SMILES: n1(nnnc1)[C@@H]1C[C@H](N(C1)C/C=C/c1ccccc1)C(=O)NCc1c(Cl)cccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C/C=C/c1ccccc1)n1cnnn1)NCc1ccccc1Cl
• InChI: InChI=1S/C22H23ClN6O/c23-20-11-5-4-10-18(20)14-24-22(30)21-13-19(29-16-25-26-27-29)15-28(21)12-6-9-17-7-2-1-3-8-17/h1-11,16,19,21H,12-15H2,(H,24,30)/b9-6+/t19-,21+/m1/s1
• InChIKey: CZSUXNJZSWHNNV-KJRVTTDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.425848
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7542168
• LogD (pH = 7.4): 2.9883146
• Log P: 3.0891378
• Molar Refractivity: 131.0177 cm^3
• Polarizability: 44.861008 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: 3.88
• LOG S: -4.18
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7