9-(pyridin-4-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane

• ChemBase ID: 747424
• Molecular Formular: C15H22N2O
• Molecular Mass: 246.34798
• Monoisotopic Mass: 246.17321333
• SMILES: N1(Cc2ccncc2)CCC2(CC1)CCOCC2
• Canonical SMILES: O1CCC2(CC1)CCN(CC2)Cc1ccncc1
• InChI: InChI=1S/C15H22N2O/c1-7-16-8-2-14(1)13-17-9-3-15(4-10-17)5-11-18-12-6-15/h1-2,7-8H,3-6,9-13H2
• InChIKey: BCOAHCQAFHLRRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(pyridin-4-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane
• IUPAC Traditional name: 9-(pyridin-4-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane
• Synonyms: 9-(pyridin-4-ylmethyl)-3-oxa-9-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.7436224
• LogD (pH = 7.4): -0.027889397
• Log P: 1.3118862
• Molar Refractivity: 73.1588 cm^3
• Polarizability: 28.607967 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: 0.85
• LOG S: 0.58
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 2