(1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2,5-dihydro-1H-pyrrol-2-yl)methanol

• ChemBase ID: 596303
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: c1(C(=O)N2C(C=CC2)CO)c(nc2c(c1)CCC2)OC
• Canonical SMILES: OCC1C=CCN1C(=O)c1cc2CCCc2nc1OC
• InChI: InChI=1S/C15H18N2O3/c1-20-14-12(8-10-4-2-6-13(10)16-14)15(19)17-7-3-5-11(17)9-18/h3,5,8,11,18H,2,4,6-7,9H2,1H3
• InChIKey: CCJWCQQZZMLIBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2,5-dihydro-1H-pyrrol-2-yl)methanol
• IUPAC Traditional name: (1-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carbonyl}-2,5-dihydropyrrol-2-yl)methanol
• Synonyms: {1-[(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)carbonyl]-2,5-dihydro-1H-pyrrol-2-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.052183
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0967834
• LogD (pH = 7.4): 1.0973027
• Log P: 1.0973094
• Molar Refractivity: 76.3191 cm^3
• Polarizability: 28.312391 Å^3
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.63
• LOG S: -1.74
• Polar Surface Area: 62.66 Å^2
• Rotatable Bonds: 3