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

• ChemBase ID: 318636
• 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)NCCc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C/C=C/c1ccccc1)n1cnnn1)NCCc1ccccc1
• InChI: InChI=1S/C23H26N6O/c30-23(24-14-13-20-10-5-2-6-11-20)22-16-21(29-18-25-26-27-29)17-28(22)15-7-12-19-8-3-1-4-9-19/h1-12,18,21-22H,13-17H2,(H,24,30)/b12-7+/t21-,22+/m1/s1
• InChIKey: LUDKHMSPYJHVKU-XXIKFKTHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.310484
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3283086
• LogD (pH = 7.4): 2.646202
• Log P: 2.7737544
• Molar Refractivity: 130.9679 cm^3
• Polarizability: 44.83599 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.38
• LOG S: -4.23
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 8