(2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(4-fluorophenyl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 571271
• Molecular Formular: C22H25FN4OS
• Molecular Mass: 412.5235032
• Monoisotopic Mass: 412.17331066
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(C1)Cc1ccc(F)cc1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1Cc1ccc(cc1)F)Sc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C22H25FN4OS/c1-14(2)24-21(28)20-11-17(13-27(20)12-15-7-9-16(23)10-8-15)29-22-25-18-5-3-4-6-19(18)26-22/h3-10,14,17,20H,11-13H2,1-2H3,(H,24,28)(H,25,26)/t17-,20-/m0/s1
• InChIKey: IITVUIVLCALWMX-PXNSSMCTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(4-fluorophenyl)methyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(4-fluorophenyl)methyl]-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-(1H-benzimidazol-2-ylthio)-1-(4-fluorobenzyl)-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.435282
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3413897
• LogD (pH = 7.4): 3.808173
• Log P: 4.000539
• Molar Refractivity: 114.507 cm^3
• Polarizability: 45.53181 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.34
• LOG S: -4.97
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5