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

• ChemBase ID: 793229
• Molecular Formular: C19H22N6OS
• Molecular Mass: 382.48258
• Monoisotopic Mass: 382.15758035
• SMILES: N1([C@@H](C[C@H](n2nnnc2)C1)C(=O)NCc1sccc1)Cc1cc(ccc1)C
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1Cc1cccc(c1)C)n1cnnn1)NCc1cccs1
• InChI: InChI=1S/C19H22N6OS/c1-14-4-2-5-15(8-14)11-24-12-16(25-13-21-22-23-25)9-18(24)19(26)20-10-17-6-3-7-27-17/h2-8,13,16,18H,9-12H2,1H3,(H,20,26)/t16-,18-/m0/s1
• InChIKey: CPRKUTITNXVEDE-WMZOPIPTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.920724
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.84914374
• LogD (pH = 7.4): 2.1720817
• Log P: 2.30148
• Molar Refractivity: 117.8254 cm^3
• Polarizability: 39.90832 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: 2.71
• LOG S: -3.63
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6