3-(2-oxo-2-{4-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}ethyl)-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 674093
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: C1(=O)NC(CC(=O)N2CCC(CCC(=O)N3CCCC3)CC2)c2c1cccc2
• Canonical SMILES: O=C(N1CCC(CC1)CCC(=O)N1CCCC1)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C22H29N3O3/c26-20(24-11-3-4-12-24)8-7-16-9-13-25(14-10-16)21(27)15-19-17-5-1-2-6-18(17)22(28)23-19/h1-2,5-6,16,19H,3-4,7-15H2,(H,23,28)
• InChIKey: VZWXDLDHXKERPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2-{4-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}ethyl)-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 3-(2-oxo-2-{4-[3-oxo-3-(pyrrolidin-1-yl)propyl]piperidin-1-yl}ethyl)-2,3-dihydroisoindol-1-one
• Synonyms: 3-(2-oxo-2-{4-[3-oxo-3-(1-pyrrolidinyl)propyl]-1-piperidinyl}ethyl)-1-isoindolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.245809
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.96644944
• LogD (pH = 7.4): 0.9664498
• Log P: 0.9664499
• Molar Refractivity: 107.3721 cm^3
• Polarizability: 41.02286 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.51
• LOG S: -3.57
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 5