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

• ChemBase ID: 511228
• Molecular Formular: C23H29ClFN3O
• Molecular Mass: 417.9472632
• Monoisotopic Mass: 417.19831846
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@H](C1)NCc1c(Cl)cccc1)C(C)C
• Canonical SMILES: CC(N1C[C@@H](C[C@H]1C(=O)NCCc1ccccc1F)NCc1ccccc1Cl)C
• InChI: InChI=1S/C23H29ClFN3O/c1-16(2)28-15-19(27-14-18-8-3-5-9-20(18)24)13-22(28)23(29)26-12-11-17-7-4-6-10-21(17)25/h3-10,16,19,22,27H,11-15H2,1-2H3,(H,26,29)/t19-,22+/m1/s1
• InChIKey: BUXWZGMQFDVHAB-KNQAVFIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-{[(2-chlorophenyl)methyl]amino}-N-[2-(2-fluorophenyl)ethyl]-1-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-{[(2-chlorophenyl)methyl]amino}-N-[2-(2-fluorophenyl)ethyl]-1-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(2-chlorobenzyl)amino]-N-[2-(2-fluorophenyl)ethyl]-1-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.400629
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1045463
• LogD (pH = 7.4): 2.9643848
• Log P: 4.138378
• Molar Refractivity: 115.9967 cm^3
• Polarizability: 45.2252 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.87
• LOG S: -3.96
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7