6-[2-(pyrrolidine-1-sulfonyl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 567163
• Molecular Formular: C13H17N3O3S
• Molecular Mass: 295.35738
• Monoisotopic Mass: 295.09906242
• SMILES: S(=O)(=O)(N1CCCC1)CCN1C(=O)c2c(C1)nccc2
• Canonical SMILES: O=C1N(CCS(=O)(=O)N2CCCC2)Cc2c1cccn2
• InChI: InChI=1S/C13H17N3O3S/c17-13-11-4-3-5-14-12(11)10-15(13)8-9-20(18,19)16-6-1-2-7-16/h3-5H,1-2,6-10H2
• InChIKey: RPKZGDPJDCDLJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(pyrrolidine-1-sulfonyl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6-[2-(pyrrolidine-1-sulfonyl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.981484
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.81575894
• LogD (pH = 7.4): -0.81517816
• Log P: -0.81517065
• Molar Refractivity: 74.3614 cm^3
• Polarizability: 29.081589 Å^3
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.35
• LOG S: -2.96
• Polar Surface Area: 70.58 Å^2
• Rotatable Bonds: 3