(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-N-cyclopropylpyrrolidine-2-carboxamide

• ChemBase ID: 437424
• Molecular Formular: C24H25ClN4OS
• Molecular Mass: 452.9995
• Monoisotopic Mass: 452.14376012
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C/C(=C/c2ccccc2)/Cl)C1)C(=O)NC1CC1
• Canonical SMILES: Cl/C(=C\c1ccccc1)/CN1C[C@@H](C[C@H]1C(=O)NC1CC1)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C24H25ClN4OS/c25-17(12-16-6-2-1-3-7-16)14-29-15-19(13-22(29)23(30)26-18-10-11-18)31-24-27-20-8-4-5-9-21(20)28-24/h1-9,12,18-19,22H,10-11,13-15H2,(H,26,30)(H,27,28)/b17-12-/t19-,22+/m1/s1
• InChIKey: GBQMKUHRVZXJFN-APMDXMEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-N-cyclopropylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-1-[(2Z)-2-chloro-3-phenylprop-2-en-1-yl]-N-cyclopropylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(1H-benzimidazol-2-ylthio)-1-[(2Z)-2-chloro-3-phenyl-2-propen-1-yl]-N-cyclopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.435087
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5842626
• LogD (pH = 7.4): 4.367941
• Log P: 4.3966975
• Molar Refractivity: 127.3692 cm^3
• Polarizability: 50.50475 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.98
• LOG S: -5.64
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7