(2S,4R)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-{[(5-methylthiophen-2-yl)methyl]amino}pyrrolidine-2-carboxamide

• ChemBase ID: 372547
• Molecular Formular: C23H32FN3OS
• Molecular Mass: 417.5830832
• Monoisotopic Mass: 417.22501188
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@H](C1)NCc1sc(cc1)C)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](C[C@H]1C(=O)NCCc1ccccc1F)NCc1ccc(s1)C)C
• InChI: InChI=1S/C23H32FN3OS/c1-16(2)14-27-15-19(26-13-20-9-8-17(3)29-20)12-22(27)23(28)25-11-10-18-6-4-5-7-21(18)24/h4-9,16,19,22,26H,10-15H2,1-3H3,(H,25,28)/t19-,22+/m1/s1
• InChIKey: SVBIEOQVDQLWRP-KNQAVFIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-{[(5-methylthiophen-2-yl)methyl]amino}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-[2-(2-fluorophenyl)ethyl]-1-(2-methylpropyl)-4-{[(5-methylthiophen-2-yl)methyl]amino}pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-[2-(2-fluorophenyl)ethyl]-1-isobutyl-4-{[(5-methyl-2-thienyl)methyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.969702
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2688712
• LogD (pH = 7.4): 2.9768138
• Log P: 4.563996
• Molar Refractivity: 117.7149 cm^3
• Polarizability: 45.614285 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.92
• LOG S: -4.59
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 8