7-[3-(pyridin-4-yl)propyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase ID: 723947
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: N1(C(=O)CCC2(C1)COCC2)CCCc1ccncc1
• Canonical SMILES: O=C1CCC2(CN1CCCc1ccncc1)COCC2
• InChI: InChI=1S/C16H22N2O2/c19-15-3-6-16(7-11-20-13-16)12-18(15)10-1-2-14-4-8-17-9-5-14/h4-5,8-9H,1-3,6-7,10-13H2
• InChIKey: FFURRAXJQRCPGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(pyridin-4-yl)propyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC Traditional name: 7-[3-(pyridin-4-yl)propyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• Synonyms: 7-(3-pyridin-4-ylpropyl)-2-oxa-7-azaspiro[4.5]decan-8-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8437617
• LogD (pH = 7.4): 0.9587188
• Log P: 0.96046215
• Molar Refractivity: 77.2313 cm^3
• Polarizability: 30.128021 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.95
• LOG S: -1.51
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4