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

• ChemBase ID: 668774
• Molecular Formular: C19H24N2O2
• Molecular Mass: 312.40606
• Monoisotopic Mass: 312.18377802
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)CCC1)CN1C(CCO)CCC1
• Canonical SMILES: OCCC1CCCN1Cc1cc2cc3CCCc3cc2[nH]c1=O
• InChI: InChI=1S/C19H24N2O2/c22-8-6-17-5-2-7-21(17)12-16-10-15-9-13-3-1-4-14(13)11-18(15)20-19(16)23/h9-11,17,22H,1-8,12H2,(H,20,23)
• InChIKey: QHOPHHQUCCDGAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.821997
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9770148
• LogD (pH = 7.4): 0.575364
• Log P: 2.263776
• Molar Refractivity: 94.3879 cm^3
• Polarizability: 35.097248 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.6
• LOG S: -3.7
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 4