(2S,4R)-N-cyclopropyl-1-(2,2-diphenylethyl)-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase ID: 653143
• Molecular Formular: C28H29FN2OS
• Molecular Mass: 460.6060632
• Monoisotopic Mass: 460.19846278
• SMILES: N1([C@H](C(=O)NC2CC2)C[C@H](C1)Sc1ccc(F)cc1)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1CC(c1ccccc1)c1ccccc1)Sc1ccc(cc1)F)NC1CC1
• InChI: InChI=1S/C28H29FN2OS/c29-22-11-15-24(16-12-22)33-25-17-27(28(32)30-23-13-14-23)31(18-25)19-26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,15-16,23,25-27H,13-14,17-19H2,(H,30,32)/t25-,27+/m1/s1
• InChIKey: PGBCAFCIVAYTMZ-VPUSJEBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-cyclopropyl-1-(2,2-diphenylethyl)-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-cyclopropyl-1-(2,2-diphenylethyl)-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-cyclopropyl-1-(2,2-diphenylethyl)-4-[(4-fluorophenyl)thio]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.864345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.467961
• LogD (pH = 7.4): 4.166163
• Log P: 5.50965
• Molar Refractivity: 133.4886 cm^3
• Polarizability: 51.83249 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 5.82
• LOG S: -6.72
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 8