9-[(8-methoxyquinolin-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase ID: 402720
• Molecular Formular: C20H26N2O3
• Molecular Mass: 342.43204
• Monoisotopic Mass: 342.1943427
• SMILES: n1c2c(OC)cccc2ccc1CN1CCC2(CC1)OCCCC2O
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C20H26N2O3/c1-24-17-5-2-4-15-7-8-16(21-19(15)17)14-22-11-9-20(10-12-22)18(23)6-3-13-25-20/h2,4-5,7-8,18,23H,3,6,9-14H2,1H3
• InChIKey: KJLLFGRCPARMLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(8-methoxyquinolin-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC Traditional name: 9-[(8-methoxyquinolin-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• Synonyms: 9-[(8-methoxyquinolin-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986284
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3075832
• LogD (pH = 7.4): 1.3180773
• Log P: 1.6565152
• Molar Refractivity: 96.3316 cm^3
• Polarizability: 39.26484 Å^3
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.04
• LOG S: -3.29
• Polar Surface Area: 54.82 Å^2
• Rotatable Bonds: 3