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

• ChemBase ID: 530554
• Molecular Formular: C23H28N6O2
• Molecular Mass: 420.50742
• Monoisotopic Mass: 420.22737417
• SMILES: N1([C@@H](C[C@H](n2nnnc2)C1)C(=O)NCc1ccc(cc1)C)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1C[C@H](C[C@H]1C(=O)NCc1ccc(cc1)C)n1cnnn1
• InChI: InChI=1S/C23H28N6O2/c1-16-4-6-18(7-5-16)12-24-23(30)21-11-20(29-15-25-26-27-29)14-28(21)13-19-8-9-22(31-3)17(2)10-19/h4-10,15,20-21H,11-14H2,1-3H3,(H,24,30)/t20-,21-/m0/s1
• InChIKey: ONQPTDCPYWBRPK-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.951014
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2824425
• LogD (pH = 7.4): 2.6123517
• Log P: 2.744349
• Molar Refractivity: 132.4399 cm^3
• Polarizability: 45.522137 Å^3
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.49
• LOG S: -4.1
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 6