(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(2-methoxyethyl)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 353830
• Molecular Formular: C25H30N4O3S
• Molecular Mass: 466.5957
• Monoisotopic Mass: 466.20386184
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(Cc2c(OCC=C)cccc2)C1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)[C@@H]1C[C@H](CN1Cc1ccccc1OCC=C)Sc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C25H30N4O3S/c1-3-13-32-23-11-7-4-8-18(23)16-29-17-19(15-22(29)24(30)26-12-14-31-2)33-25-27-20-9-5-6-10-21(20)28-25/h3-11,19,22H,1,12-17H2,2H3,(H,26,30)(H,27,28)/t19-,22+/m1/s1
• InChIKey: STTOHYPUGXWMJM-KNQAVFIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(2-methoxyethyl)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-(2-methoxyethyl)-1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-[2-(allyloxy)benzyl]-4-(1H-benzimidazol-2-ylthio)-N-(2-methoxyethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.435272
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0036654
• LogD (pH = 7.4): 3.4371648
• Log P: 3.611057
• Molar Refractivity: 131.7926 cm^3
• Polarizability: 52.540962 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.34
• LOG S: -4.88
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 10