6-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 765476
• Molecular Formular: C16H23N3O2
• Molecular Mass: 289.37272
• Monoisotopic Mass: 289.17902699
• SMILES: N1(C(=O)c2c(C1)nccc2)CC1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)CN1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C16H23N3O2/c1-21-9-3-7-18-8-5-13(10-18)11-19-12-15-14(16(19)20)4-2-6-17-15/h2,4,6,13H,3,5,7-12H2,1H3
• InChIKey: VXYMWRZWBALJLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.985078
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.3410232
• LogD (pH = 7.4): -1.9102267
• Log P: -0.016355826
• Molar Refractivity: 82.2835 cm^3
• Polarizability: 31.440098 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.63
• LOG S: -1.85
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6