8-(quinolin-2-ylmethyl)-1-oxa-8-azaspiro[4.6]undecan-9-one

• ChemBase ID: 755448
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: N1(C(=O)CCC2(OCCC2)CC1)Cc1nc2c(cc1)cccc2
• Canonical SMILES: O=C1CCC2(CCN1Cc1ccc3c(n1)cccc3)CCCO2
• InChI: InChI=1S/C19H22N2O2/c22-18-8-10-19(9-3-13-23-19)11-12-21(18)14-16-7-6-15-4-1-2-5-17(15)20-16/h1-2,4-7H,3,8-14H2
• InChIKey: BQFNMONIHBQRTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(quinolin-2-ylmethyl)-1-oxa-8-azaspiro[4.6]undecan-9-one
• IUPAC Traditional name: 8-(quinolin-2-ylmethyl)-1-oxa-8-azaspiro[4.6]undecan-9-one
• Synonyms: 8-(2-quinolinylmethyl)-1-oxa-8-azaspiro[4.6]undecan-9-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0054119
• LogD (pH = 7.4): 2.009926
• Log P: 2.009984
• Molar Refractivity: 88.176 cm^3
• Polarizability: 35.810516 Å^3
• Polar Surface Area: 42.43 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: 1.86
• LOG S: -3.05
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 2