N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-4-acetamidobutanamide

• ChemBase ID: 640973
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: N1(C(=O)CC(C1)NC(=O)CCCNC(=O)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(NC1CC(=O)N(C1)C1Cc2c(C1)cccc2)CCCNC(=O)C
• InChI: InChI=1S/C19H25N3O3/c1-13(23)20-8-4-7-18(24)21-16-11-19(25)22(12-16)17-9-14-5-2-3-6-15(14)10-17/h2-3,5-6,16-17H,4,7-12H2,1H3,(H,20,23)(H,21,24)
• InChIKey: ZHVBVMCGGCCHKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-4-acetamidobutanamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-4-acetamidobutanamide
• Synonyms: 4-(acetylamino)-N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.26324
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.029784104
• LogD (pH = 7.4): -0.029783979
• Log P: -0.029783973
• Molar Refractivity: 94.0687 cm^3
• Polarizability: 36.448578 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.25
• LOG S: -2.8
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6