5-[(4-chlorophenyl)methyl]-5-(3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-oxopropyl)pyrrolidin-2-one

• ChemBase ID: 374697
• Molecular Formular: C23H28ClN3O2
• Molecular Mass: 413.94032
• Monoisotopic Mass: 413.18700483
• SMILES: N1(C(c2n(ccc2)CC1)CC)C(=O)CCC1(NC(=O)CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H28ClN3O2/c1-2-19-20-4-3-13-26(20)14-15-27(19)22(29)10-12-23(11-9-21(28)25-23)16-17-5-7-18(24)8-6-17/h3-8,13,19H,2,9-12,14-16H2,1H3,(H,25,28)
• InChIKey: JHOMGXXZOQKGHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-chlorophenyl)methyl]-5-(3-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-oxopropyl)pyrrolidin-2-one
• IUPAC Traditional name: 5-[(4-chlorophenyl)methyl]-5-(3-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-yl}-3-oxopropyl)pyrrolidin-2-one
• Synonyms: 5-(4-chlorobenzyl)-5-[3-(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-3-oxopropyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.812267
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3807786
• LogD (pH = 7.4): 3.380779
• Log P: 3.380779
• Molar Refractivity: 114.2641 cm^3
• Polarizability: 44.390945 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.39
• LOG S: -4.17
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 5