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

• ChemBase ID: 585318
• Molecular Formular: C16H21ClN6O
• Molecular Mass: 348.83054
• Monoisotopic Mass: 348.146537
• SMILES: n1(nnnc1)[C@H]1C[C@H](N(C1)CCC)C(=O)NCc1c(Cl)cccc1
• Canonical SMILES: CCCN1C[C@H](C[C@H]1C(=O)NCc1ccccc1Cl)n1cnnn1
• InChI: InChI=1S/C16H21ClN6O/c1-2-7-22-10-13(23-11-19-20-21-23)8-15(22)16(24)18-9-12-5-3-4-6-14(12)17/h3-6,11,13,15H,2,7-10H2,1H3,(H,18,24)/t13-,15-/m0/s1
• InChIKey: YIHXLLGXODRXJS-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.334172
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.34517616
• LogD (pH = 7.4): 1.2870263
• Log P: 1.6340793
• Molar Refractivity: 105.3591 cm^3
• Polarizability: 35.472458 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: 2.67
• LOG S: -2.59
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4