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

• ChemBase ID: 512099
• Molecular Formular: C24H27ClN4OS
• Molecular Mass: 455.01538
• Monoisotopic Mass: 454.15941018
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(C/C(=C/c2ccccc2)/Cl)C1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1C/C(=C/c1ccccc1)/Cl)Sc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C24H27ClN4OS/c1-16(2)26-23(30)22-13-19(31-24-27-20-10-6-7-11-21(20)28-24)15-29(22)14-18(25)12-17-8-4-3-5-9-17/h3-12,16,19,22H,13-15H2,1-2H3,(H,26,30)(H,27,28)/b18-12-/t19-,22-/m0/s1
• InChIKey: BDVOCZXVTDOKBY-DALGWMDPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.435094
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8621037
• LogD (pH = 7.4): 4.673441
• Log P: 4.704516
• Molar Refractivity: 129.3254 cm^3
• Polarizability: 51.23798 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: 5.37
• LOG S: -5.55
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6