8-(2,6,8-trimethylquinoline-4-carbonyl)-1-oxa-8-azaspiro[4.6]undecane

• ChemBase ID: 572234
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• SMILES: c1(C(=O)N2CCC3(OCCC3)CCC2)c2c(nc(c1)C)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C)C(=O)N1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C22H28N2O2/c1-15-12-16(2)20-18(13-15)19(14-17(3)23-20)21(25)24-9-4-6-22(8-10-24)7-5-11-26-22/h12-14H,4-11H2,1-3H3
• InChIKey: GRFPGWYPPUPXET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,6,8-trimethylquinoline-4-carbonyl)-1-oxa-8-azaspiro[4.6]undecane
• IUPAC Traditional name: 8-(2,6,8-trimethylquinoline-4-carbonyl)-1-oxa-8-azaspiro[4.6]undecane
• Synonyms: 8-[(2,6,8-trimethylquinolin-4-yl)carbonyl]-1-oxa-8-azaspiro[4.6]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3901258
• LogD (pH = 7.4): 3.3951561
• Log P: 3.3952208
• Molar Refractivity: 104.0757 cm^3
• Polarizability: 40.89228 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.8
• LOG S: -4.16
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 1