(2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[(4-fluorophenyl)sulfanyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 556179
• Molecular Formular: C23H27FN2OS
• Molecular Mass: 398.5366832
• Monoisotopic Mass: 398.18281271
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)Sc1ccc(F)cc1)C1Cc2c(C1)cccc2
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1C1Cc2c(C1)cccc2)Sc1ccc(cc1)F)C
• InChI: InChI=1S/C23H27FN2OS/c1-15(2)25-23(27)22-13-21(28-20-9-7-18(24)8-10-20)14-26(22)19-11-16-5-3-4-6-17(16)12-19/h3-10,15,19,21-22H,11-14H2,1-2H3,(H,25,27)/t21-,22+/m1/s1
• InChIKey: VMPDTRPFXPCOFJ-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[(4-fluorophenyl)sulfanyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[(4-fluorophenyl)sulfanyl]-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[(4-fluorophenyl)thio]-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.863709
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.701391
• LogD (pH = 7.4): 3.4731956
• Log P: 4.4183474
• Molar Refractivity: 113.858 cm^3
• Polarizability: 43.993332 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.66
• LOG S: -5.48
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4