8-({2-oxo-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase ID: 428555
• Molecular Formular: C20H22N2O4
• Molecular Mass: 354.39968
• Monoisotopic Mass: 354.15795719
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)CCC1)CN1CCC2(OC(=O)OC2)CC1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)Cc1cc2cc3CCCc3cc2[nH]c1=O
• InChI: InChI=1S/C20H22N2O4/c23-18-16(9-15-8-13-2-1-3-14(13)10-17(15)21-18)11-22-6-4-20(5-7-22)12-25-19(24)26-20/h8-10H,1-7,11-12H2,(H,21,23)
• InChIKey: SXGWZDPXRJXHLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-({2-oxo-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-({2-oxo-1H,6H,7H,8H-cyclopenta[g]quinolin-3-yl}methyl)-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• Synonyms: 3-[(2-oxo-1,3-dioxa-8-azaspiro[4.5]dec-8-yl)methyl]-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.825515
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.14706035
• LogD (pH = 7.4): 1.6253458
• Log P: 2.5590737
• Molar Refractivity: 98.439 cm^3
• Polarizability: 37.06833 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.58
• LOG S: -3.99
• Polar Surface Area: 71.63 Å^2
• Rotatable Bonds: 2