9-(quinolin-2-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane

• ChemBase ID: 537505
• Molecular Formular: C19H24N2O
• Molecular Mass: 296.40666
• Monoisotopic Mass: 296.1888634
• SMILES: n1c2c(ccc1CN1CCC3(CC1)CCOCC3)cccc2
• Canonical SMILES: O1CCC2(CC1)CCN(CC2)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C19H24N2O/c1-2-4-18-16(3-1)5-6-17(20-18)15-21-11-7-19(8-12-21)9-13-22-14-10-19/h1-6H,7-15H2
• InChIKey: PIDCWGPHZORYGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.19545144
• LogD (pH = 7.4): 1.9686012
• Log P: 2.768685
• Molar Refractivity: 88.7148 cm^3
• Polarizability: 36.182636 Å^3
• Polar Surface Area: 25.36 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: 2.2
• LOG S: -2.23
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 2