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

• ChemBase ID: 326263
• Molecular Formular: C18H19ClN6OS
• Molecular Mass: 402.90106
• Monoisotopic Mass: 402.10295794
• SMILES: N1([C@@H](C[C@@H](n2nnnc2)C1)C(=O)NCc1sccc1)Cc1ccc(Cl)cc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccc(cc1)Cl)n1cnnn1)NCc1cccs1
• InChI: InChI=1S/C18H19ClN6OS/c19-14-5-3-13(4-6-14)10-24-11-15(25-12-21-22-23-25)8-17(24)18(26)20-9-16-2-1-7-27-16/h1-7,12,15,17H,8-11H2,(H,20,26)/t15-,17+/m1/s1
• InChIKey: MAAMEBMNKJKOLB-WBVHZDCISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.175335
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7184199
• LogD (pH = 7.4): 2.372217
• Log P: 2.3921034
• Molar Refractivity: 117.589 cm^3
• Polarizability: 40.051037 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: 2.93
• LOG S: -3.82
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6