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

• ChemBase ID: 474496
• Molecular Formular: C22H31N3O3
• Molecular Mass: 385.49984
• Monoisotopic Mass: 385.23654187
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1C(C1)(CC)CC)OC)C1CCCC1
• Canonical SMILES: CCC1(CC)CC1C(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1
• InChI: InChI=1S/C22H31N3O3/c1-4-22(5-2)11-17(22)19(26)23-12-14-10-16-18(24-20(14)28-3)13-25(21(16)27)15-8-6-7-9-15/h10,15,17H,4-9,11-13H2,1-3H3,(H,23,26)
• InChIKey: TWHKAHRLWVWCFU-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)-2,2-diethylcyclopropane-1-carboxamide
• IUPAC Traditional name: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2,2-diethylcyclopropane-1-carboxamide
• Synonyms: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2,2-diethylcyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.968477
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8783658
• LogD (pH = 7.4): 2.878368
• Log P: 2.878368
• Molar Refractivity: 107.5373 cm^3
• Polarizability: 41.436005 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: 2.7
• LOG S: -4.32
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7