methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(4-methylbenzamido)pyrrolidine-2-carboxylate

• ChemBase ID: 343422
• Molecular Formular: C21H22F2N2O3
• Molecular Mass: 388.4077864
• Monoisotopic Mass: 388.15984901
• SMILES: N1(Cc2c(F)cccc2F)[C@H](C(=O)OC)C[C@@H](NC(=O)c2ccc(cc2)C)C1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1Cc1c(F)cccc1F)NC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C21H22F2N2O3/c1-13-6-8-14(9-7-13)20(26)24-15-10-19(21(27)28-2)25(11-15)12-16-17(22)4-3-5-18(16)23/h3-9,15,19H,10-12H2,1-2H3,(H,24,26)/t15-,19+/m1/s1
• InChIKey: KMEIXRVZZDGQDS-BEFAXECRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(4-methylbenzamido)pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4R)-1-[(2,6-difluorophenyl)methyl]-4-(4-methylbenzamido)pyrrolidine-2-carboxylate
• Synonyms: methyl (4R)-1-(2,6-difluorobenzyl)-4-[(4-methylbenzoyl)amino]-L-prolinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.312861
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3467717
• LogD (pH = 7.4): 3.373193
• Log P: 3.3735406
• Molar Refractivity: 101.3044 cm^3
• Polarizability: 38.35608 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.76
• LOG S: -4.72
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5