3-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase ID: 706656
• Molecular Formular: C22H23N3O
• Molecular Mass: 345.43752
• Monoisotopic Mass: 345.18411237
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)CCC1)CN1C(c2ncccc2)CCC1
• Canonical SMILES: O=c1[nH]c2cc3CCCc3cc2cc1CN1CCCC1c1ccccn1
• InChI: InChI=1S/C22H23N3O/c26-22-18(12-17-11-15-5-3-6-16(15)13-20(17)24-22)14-25-10-4-8-21(25)19-7-1-2-9-23-19/h1-2,7,9,11-13,21H,3-6,8,10,14H2,(H,24,26)
• InChIKey: UDDBGQHMMPNLNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC Traditional name: 3-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• Synonyms: 3-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.825323
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5290672
• LogD (pH = 7.4): 3.2097058
• Log P: 3.63438
• Molar Refractivity: 105.2388 cm^3
• Polarizability: 39.500782 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.32
• LOG S: -3.25
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3