(2S)-N2-[1-(2,5-difluorophenyl)cyclopropyl]pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 621163
• Molecular Formular: C15H17F2N3O2
• Molecular Mass: 309.3111864
• Monoisotopic Mass: 309.12888324
• SMILES: C1(c2c(ccc(c2)F)F)(NC(=O)[C@H]2N(C(=O)N)CCC2)CC1
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)N)NC1(CC1)c1cc(F)ccc1F
• InChI: InChI=1S/C15H17F2N3O2/c16-9-3-4-11(17)10(8-9)15(5-6-15)19-13(21)12-2-1-7-20(12)14(18)22/h3-4,8,12H,1-2,5-7H2,(H2,18,22)(H,19,21)/t12-/m0/s1
• InChIKey: LKTGKGBHKGYBJY-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N2-[1-(2,5-difluorophenyl)cyclopropyl]pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: (2S)-N2-[1-(2,5-difluorophenyl)cyclopropyl]pyrrolidine-1,2-dicarboxamide
• Synonyms: (2S)-N~2~-[1-(2,5-difluorophenyl)cyclopropyl]pyrrolidine-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.738612
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9951988
• LogD (pH = 7.4): 0.9951815
• Log P: 0.995199
• Molar Refractivity: 75.172 cm^3
• Polarizability: 28.491312 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.26
• LOG S: -2.99
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3