9-(2-methoxy-3-methylbenzoyl)-3-oxa-9-azaspiro[5.5]undecane

• ChemBase ID: 713780
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: c1(C(=O)N2CCC3(CC2)CCOCC3)c(c(ccc1)C)OC
• Canonical SMILES: COc1c(C)cccc1C(=O)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C18H25NO3/c1-14-4-3-5-15(16(14)21-2)17(20)19-10-6-18(7-11-19)8-12-22-13-9-18/h3-5H,6-13H2,1-2H3
• InChIKey: DKAKGSLPYAJLPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-methoxy-3-methylbenzoyl)-3-oxa-9-azaspiro[5.5]undecane
• IUPAC Traditional name: 9-(2-methoxy-3-methylbenzoyl)-3-oxa-9-azaspiro[5.5]undecane
• Synonyms: 9-(2-methoxy-3-methylbenzoyl)-3-oxa-9-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2419043
• LogD (pH = 7.4): 2.2419045
• Log P: 2.2419045
• Molar Refractivity: 87.1492 cm^3
• Polarizability: 33.254536 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.76
• LOG S: -2.92
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2