8-(pyridin-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 713535
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: C1(=O)OC2(CCN(Cc3ccncc3)CCC2)CN1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)Cc1ccncc1
• InChI: InChI=1S/C14H19N3O2/c18-13-16-11-14(19-13)4-1-8-17(9-5-14)10-12-2-6-15-7-3-12/h2-3,6-7H,1,4-5,8-11H2,(H,16,18)
• InChIKey: WULXJEXDKPUCJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(pyridin-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-(pyridin-4-ylmethyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-(4-pyridinylmethyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.985477
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.433305
• LogD (pH = 7.4): -0.7352271
• Log P: 0.6158921
• Molar Refractivity: 71.4582 cm^3
• Polarizability: 27.975945 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.66
• LOG S: 0.58
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 2