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

• ChemBase ID: 390854
• Molecular Formular: C21H29N3O4
• Molecular Mass: 387.47266
• Monoisotopic Mass: 387.21580642
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C1(OCCCC1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C1(C)CCCCO1)C1CCCC1
• InChI: InChI=1S/C21H29N3O4/c1-21(9-5-6-10-28-21)20(26)22-12-14-11-16-17(23-18(14)27-2)13-24(19(16)25)15-7-3-4-8-15/h11,15H,3-10,12-13H2,1-2H3,(H,22,26)
• InChIKey: ONFUWUQVLFYOII-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-methyloxane-2-carboxamide
• IUPAC Traditional name: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-methyloxane-2-carboxamide
• Synonyms: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-methyltetrahydro-2H-pyran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.324001
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.943333
• LogD (pH = 7.4): 1.9433345
• Log P: 1.9433349
• Molar Refractivity: 104.9664 cm^3
• Polarizability: 40.315357 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.08
• LOG S: -2.95
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 5