4-(2,3-dihydro-1H-isoindole-2-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one

• ChemBase ID: 401822
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: N1(C(=O)C2CN(C(=O)C2)Cc2ncccc2)Cc2c(C1)cccc2
• Canonical SMILES: O=C1CC(CN1Cc1ccccn1)C(=O)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H19N3O2/c23-18-9-16(12-21(18)13-17-7-3-4-8-20-17)19(24)22-10-14-5-1-2-6-15(14)11-22/h1-8,16H,9-13H2
• InChIKey: DUPRCSPTHWGZJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1H-isoindole-2-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-(1,3-dihydroisoindole-2-carbonyl)-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
• Synonyms: 4-(1,3-dihydro-2H-isoindol-2-ylcarbonyl)-1-(2-pyridinylmethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.70941496
• LogD (pH = 7.4): 0.7268737
• Log P: 0.72710127
• Molar Refractivity: 89.9568 cm^3
• Polarizability: 34.705605 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.55
• LOG S: -0.71
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 3