3-cyclopentyl-N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)propanamide

• ChemBase ID: 451712
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCC1CCCC1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)CCC1CCCC1
• InChI: InChI=1S/C19H27N3O3/c1-3-22-12-16-15(19(22)24)10-14(18(21-16)25-2)11-20-17(23)9-8-13-6-4-5-7-13/h10,13H,3-9,11-12H2,1-2H3,(H,20,23)
• InChIKey: DDHONIPXSMJXPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopentyl-N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)propanamide
• IUPAC Traditional name: 3-cyclopentyl-N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)propanamide
• Synonyms: 3-cyclopentyl-N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.980319
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9265759
• LogD (pH = 7.4): 1.9265778
• Log P: 1.9265779
• Molar Refractivity: 96.0251 cm^3
• Polarizability: 36.646812 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.84
• LOG S: -3.29
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7