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

• ChemBase ID: 707402
• Molecular Formular: C28H28N4O2S
• Molecular Mass: 484.61252
• Monoisotopic Mass: 484.19329716
• SMILES: c1(nc2c([nH]1)cccc2)S[C@@H]1C[C@H](N(C1)Cc1cc(Oc2ccccc2)ccc1)C(=O)NC1CC1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1cccc(c1)Oc1ccccc1)Sc1nc2c([nH]1)cccc2)NC1CC1
• InChI: InChI=1S/C28H28N4O2S/c33-27(29-20-13-14-20)26-16-23(35-28-30-24-11-4-5-12-25(24)31-28)18-32(26)17-19-7-6-10-22(15-19)34-21-8-2-1-3-9-21/h1-12,15,20,23,26H,13-14,16-18H2,(H,29,33)(H,30,31)/t23-,26+/m1/s1
• InChIKey: KEYWKCYNBJWLOF-BVAGGSTKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.435416
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2049658
• LogD (pH = 7.4): 4.7788363
• Log P: 5.050306
• Molar Refractivity: 138.5752 cm^3
• Polarizability: 55.51116 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: 5.81
• LOG S: -5.89
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 8