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

• ChemBase ID: 336528
• Molecular Formular: C18H25N3O3S
• Molecular Mass: 363.4744
• Monoisotopic Mass: 363.16166268
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCSC)OC)C1CCCC1
• Canonical SMILES: CSCCC(=O)NCc1cc2c(nc1OC)CN(C2=O)C1CCCC1
• InChI: InChI=1S/C18H25N3O3S/c1-24-17-12(10-19-16(22)7-8-25-2)9-14-15(20-17)11-21(18(14)23)13-5-3-4-6-13/h9,13H,3-8,10-11H2,1-2H3,(H,19,22)
• InChIKey: RINSKFZYROBYEO-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)-3-(methylsulfanyl)propanamide
• IUPAC Traditional name: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-(methylsulfanyl)propanamide
• Synonyms: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-(methylthio)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.961107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6805094
• LogD (pH = 7.4): 1.6805114
• Log P: 1.6805115
• Molar Refractivity: 98.9936 cm^3
• Polarizability: 37.875942 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: 1.11
• LOG S: -2.8
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7