3-[(3ar,6ar)-octahydropyrrolo[3,4-c]pyrrol-3a-ylformamido]-N-(2,5-difluorophenyl)propanamide

• ChemBase ID: 816724
• Molecular Formular: C16H20F2N4O2
• Molecular Mass: 338.3524064
• Monoisotopic Mass: 338.15543234
• SMILES: [C@@]12(C(=O)NCCC(=O)Nc3cc(ccc3F)F)[C@@H](CNC1)CNC2
• Canonical SMILES: O=C(Nc1cc(F)ccc1F)CCNC(=O)[C@]12CNC[C@@H]2CNC1
• InChI: InChI=1S/C16H20F2N4O2/c17-11-1-2-12(18)13(5-11)22-14(23)3-4-21-15(24)16-8-19-6-10(16)7-20-9-16/h1-2,5,10,19-20H,3-4,6-9H2,(H,21,24)(H,22,23)/t10-,16-
• InChIKey: KHXAZPNELXHHRN-HZRBXJLLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3ar,6ar)-octahydropyrrolo[3,4-c]pyrrol-3a-ylformamido]-N-(2,5-difluorophenyl)propanamide
• IUPAC Traditional name: 3-[(3ar,6ar)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-3a-ylformamido]-N-(2,5-difluorophenyl)propanamide
• Synonyms: cis-N-{3-[(2,5-difluorophenyl)amino]-3-oxopropyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.737939
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -6.5320153
• LogD (pH = 7.4): -4.6934185
• Log P: -0.819262
• Molar Refractivity: 85.2813 cm^3
• Polarizability: 32.19631 Å^3
• Polar Surface Area: 82.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.43
• LOG S: -2.89
• Polar Surface Area: 82.26 Å^2
• Rotatable Bonds: 5