2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]acetamide

• ChemBase ID: 650459
• Molecular Formular: C16H21N3O4S
• Molecular Mass: 351.42064
• Monoisotopic Mass: 351.12527717
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)CC1NC(=O)c2c1cccc2
• Canonical SMILES: O=C(CC1NC(=O)c2c1cccc2)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H21N3O4S/c20-15(17-7-10-24(22,23)19-8-3-4-9-19)11-14-12-5-1-2-6-13(12)16(21)18-14/h1-2,5-6,14H,3-4,7-11H2,(H,17,20)(H,18,21)
• InChIKey: RZZIPFSLGZJDSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]acetamide
• IUPAC Traditional name: 2-(3-oxo-1,2-dihydroisoindol-1-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]acetamide
• Synonyms: 2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.196686
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7111497
• LogD (pH = 7.4): -0.7111497
• Log P: -0.7111496
• Molar Refractivity: 89.3169 cm^3
• Polarizability: 34.874462 Å^3
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.57
• LOG S: -2.59
• Polar Surface Area: 95.58 Å^2
• Rotatable Bonds: 5