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

• ChemBase ID: 344852
• Molecular Formular: C25H30N4OS
• Molecular Mass: 434.5969
• Monoisotopic Mass: 434.2140326
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C/C(=C/c2ccccc2)/C)C1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C/C(=C/c1ccccc1)/C)Sc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C25H30N4OS/c1-17(2)26-24(30)23-14-20(31-25-27-21-11-7-8-12-22(21)28-25)16-29(23)15-18(3)13-19-9-5-4-6-10-19/h4-13,17,20,23H,14-16H2,1-3H3,(H,26,30)(H,27,28)/b18-13+/t20-,23+/m1/s1
• InChIKey: CENHYAXEIYZTKQ-CXIFVNDISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.43579
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5672798
• LogD (pH = 7.4): 4.2675533
• Log P: 4.711114
• Molar Refractivity: 128.8912 cm^3
• Polarizability: 51.297543 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: 5.22
• LOG S: -5.5
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6