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

• ChemBase ID: 857720
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: C1(=O)OC2(CCN(Cc3cc(OCc4ncccc4)ccc3)CCC2)CN1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)Cc1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C21H25N3O3/c25-20-23-16-21(27-20)8-4-11-24(12-9-21)14-17-5-3-7-19(13-17)26-15-18-6-1-2-10-22-18/h1-3,5-7,10,13H,4,8-9,11-12,14-16H2,(H,23,25)
• InChIKey: QCUGTYJLVQGWEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.982877
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8735241
• LogD (pH = 7.4): 0.78367037
• Log P: 2.2641659
• Molar Refractivity: 102.0118 cm^3
• Polarizability: 40.077908 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.23
• LOG S: -1.48
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 5