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

• ChemBase ID: 604179
• Molecular Formular: C28H30N4O2S
• Molecular Mass: 486.6284
• Monoisotopic Mass: 486.20894722
• SMILES: c1(nc2c([nH]1)cccc2)S[C@H]1C[C@H](N(C1)Cc1cc(Oc2ccccc2)ccc1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Oc1ccccc1)Sc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C28H30N4O2S/c1-19(2)29-27(33)26-16-23(35-28-30-24-13-6-7-14-25(24)31-28)18-32(26)17-20-9-8-12-22(15-20)34-21-10-4-3-5-11-21/h3-15,19,23,26H,16-18H2,1-2H3,(H,29,33)(H,30,31)/t23-,26-/m0/s1
• InChIKey: GUBUELQILWBMHA-OZXSUGGESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.435447
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4809175
• LogD (pH = 7.4): 5.0710187
• Log P: 5.3581243
• Molar Refractivity: 140.5314 cm^3
• Polarizability: 56.24763 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 6.29
• LOG S: -5.97
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 7