8-{[3-(pyridin-2-yl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 828183
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: C1(=O)OC2(CCN(Cc3cc(c4ncccc4)ccc3)CCC2)CN1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)Cc1cccc(c1)c1ccccn1
• InChI: InChI=1S/C20H23N3O2/c24-19-22-15-20(25-19)8-4-11-23(12-9-20)14-16-5-3-6-17(13-16)18-7-1-2-10-21-18/h1-3,5-7,10,13H,4,8-9,11-12,14-15H2,(H,22,24)
• InChIKey: GBOVYJYZCBDVAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[3-(pyridin-2-yl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-{[3-(pyridin-2-yl)phenyl]methyl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-[3-(2-pyridinyl)benzyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.373627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6772295
• LogD (pH = 7.4): 0.8125098
• Log P: 2.6489677
• Molar Refractivity: 96.2224 cm^3
• Polarizability: 38.934704 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.56
• LOG S: -2.84
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 3