N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide

• ChemBase ID: 847054
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: C1(=O)N(Cc2c1cccc2)CCCCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCCCN1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C20H29N3O2/c1-2-22-13-7-9-17(22)14-21-19(24)11-5-6-12-23-15-16-8-3-4-10-18(16)20(23)25/h3-4,8,10,17H,2,5-7,9,11-15H2,1H3,(H,21,24)
• InChIKey: KBEHBKLXZYGEHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)pentanamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(1-oxo-3H-isoindol-2-yl)pentanamide
• Synonyms: N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.144117
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3851824
• LogD (pH = 7.4): 0.27474275
• Log P: 1.728442
• Molar Refractivity: 100.3222 cm^3
• Polarizability: 38.372124 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.99
• LOG S: -3.4
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8