(2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-{[(2,4-difluorophenyl)methyl]amino}-1-(2-methylpropyl)pyrrolidine-2-carboxamide

• ChemBase ID: 607664
• Molecular Formular: C25H31F2N3O3
• Molecular Mass: 459.5287464
• Monoisotopic Mass: 459.23334831
• SMILES: N1([C@H](C(=O)NCCc2cc3c(OCO3)cc2)C[C@H](C1)NCc1c(cc(cc1)F)F)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](C[C@H]1C(=O)NCCc1ccc2c(c1)OCO2)NCc1ccc(cc1F)F)C
• InChI: InChI=1S/C25H31F2N3O3/c1-16(2)13-30-14-20(29-12-18-4-5-19(26)10-21(18)27)11-22(30)25(31)28-8-7-17-3-6-23-24(9-17)33-15-32-23/h3-6,9-10,16,20,22,29H,7-8,11-15H2,1-2H3,(H,28,31)/t20-,22+/m1/s1
• InChIKey: FNQJSCKSBADSBV-IRLDBZIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-{[(2,4-difluorophenyl)methyl]amino}-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-{[(2,4-difluorophenyl)methyl]amino}-1-(2-methylpropyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-[(2,4-difluorobenzyl)amino]-1-isobutyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.328165
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6705931
• LogD (pH = 7.4): 2.6637764
• Log P: 3.771189
• Molar Refractivity: 121.752 cm^3
• Polarizability: 47.358868 Å^3
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.48
• LOG S: -3.9
• Polar Surface Area: 62.83 Å^2
• Rotatable Bonds: 8