2-methoxy-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 763119
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: c1(c(nc2c(c1)CCC2)OC)C(=O)NCc1c(CN2C(=O)CCC2)cccc1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCc1ccccc1CN1CCCC1=O
• InChI: InChI=1S/C22H25N3O3/c1-28-22-18(12-15-8-4-9-19(15)24-22)21(27)23-13-16-6-2-3-7-17(16)14-25-11-5-10-20(25)26/h2-3,6-7,12H,4-5,8-11,13-14H2,1H3,(H,23,27)
• InChIKey: SCQMJNVCXOOHOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-methoxy-N-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-methoxy-N-{2-[(2-oxo-1-pyrrolidinyl)methyl]benzyl}-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.388998
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2675004
• LogD (pH = 7.4): 2.2680376
• Log P: 2.2680447
• Molar Refractivity: 107.4321 cm^3
• Polarizability: 40.551624 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.91
• LOG S: -4.45
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6