N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)cyclohex-3-ene-1-carboxamide

• ChemBase ID: 694769
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1CC=CCC1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C1CCC=CC1)C1CCCC1
• InChI: InChI=1S/C21H27N3O3/c1-27-20-15(12-22-19(25)14-7-3-2-4-8-14)11-17-18(23-20)13-24(21(17)26)16-9-5-6-10-16/h2-3,11,14,16H,4-10,12-13H2,1H3,(H,22,25)
• InChIKey: GVWHGDFIWIVTTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)cyclohex-3-ene-1-carboxamide
• IUPAC Traditional name: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)cyclohex-3-ene-1-carboxamide
• Synonyms: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]cyclohex-3-ene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.963004
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3739467
• LogD (pH = 7.4): 2.3739486
• Log P: 2.3739488
• Molar Refractivity: 104.2312 cm^3
• Polarizability: 39.354057 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -3.59
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5