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

• ChemBase ID: 557518
• Molecular Formular: C21H30N6O
• Molecular Mass: 382.5025
• Monoisotopic Mass: 382.24810961
• SMILES: N1([C@@H](C[C@H](n2nnnc2)C1)C(=O)NCc1ccc(cc1)C)CC1CCCCC1
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1CC1CCCCC1)n1cnnn1)NCc1ccc(cc1)C
• InChI: InChI=1S/C21H30N6O/c1-16-7-9-17(10-8-16)12-22-21(28)20-11-19(27-15-23-24-25-27)14-26(20)13-18-5-3-2-4-6-18/h7-10,15,18-20H,2-6,11-14H2,1H3,(H,22,28)/t19-,20-/m0/s1
• InChIKey: BJRGPMNAGNZYTJ-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.255905
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.040539067
• LogD (pH = 7.4): 1.8109142
• Log P: 2.778409
• Molar Refractivity: 122.0679 cm^3
• Polarizability: 41.967464 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.94
• LOG S: -3.97
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6