(2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-cyclopropyl-1-(2,3-dihydro-1H-inden-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 755722
• Molecular Formular: C24H26N4OS
• Molecular Mass: 418.55444
• Monoisotopic Mass: 418.18273247
• SMILES: N1([C@H](C(=O)NC2CC2)C[C@@H](Sc2nc3c([nH]2)cccc3)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)Sc1nc2c([nH]1)cccc2)NC1CC1
• InChI: InChI=1S/C24H26N4OS/c29-23(25-17-9-10-17)22-13-19(30-24-26-20-7-3-4-8-21(20)27-24)14-28(22)18-11-15-5-1-2-6-16(15)12-18/h1-8,17-19,22H,9-14H2,(H,25,29)(H,26,27)/t19-,22+/m1/s1
• InChIKey: FOLMCVDBOBSELU-KNQAVFIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-cyclopropyl-1-(2,3-dihydro-1H-inden-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(1H-1,3-benzodiazol-2-ylsulfanyl)-N-cyclopropyl-1-(2,3-dihydro-1H-inden-2-yl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(1H-benzimidazol-2-ylthio)-N-cyclopropyl-1-(2,3-dihydro-1H-inden-2-yl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.438245
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2069328
• LogD (pH = 7.4): 2.9879742
• Log P: 3.9383354
• Molar Refractivity: 120.0692 cm^3
• Polarizability: 47.977066 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.86
• LOG S: -5.73
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5