3-(propoxymethyl)-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}pyrrolidine

• ChemBase ID: 517319
• Molecular Formular: C15H21N3O
• Molecular Mass: 259.34674
• Monoisotopic Mass: 259.16846231
• SMILES: n1c(N2CC(CC2)COCCC)ccc2c1[nH]cc2
• Canonical SMILES: CCCOCC1CCN(C1)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C15H21N3O/c1-2-9-19-11-12-6-8-18(10-12)14-4-3-13-5-7-16-15(13)17-14/h3-5,7,12H,2,6,8-11H2,1H3,(H,16,17)
• InChIKey: AVWMEOKHWWQPDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propoxymethyl)-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}pyrrolidine
• IUPAC Traditional name: 3-(propoxymethyl)-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}pyrrolidine
• Synonyms: 6-[3-(propoxymethyl)pyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.82
• LOG S: -2.65
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 1

JChem

• Molar Refractivity: 77.5486 cm^3
• Polarizability: 29.809656 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.499688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2761123
• LogD (pH = 7.4): 2.8078897
• Log P: 2.8224041