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

• ChemBase ID: 540811
• Molecular Formular: C17H24N2O4
• Molecular Mass: 320.38346
• Monoisotopic Mass: 320.17360726
• SMILES: C1(=O)OC2(CCN(Cc3cc(c(cc3)OC)OC)CCC2)CN1
• Canonical SMILES: COc1ccc(cc1OC)CN1CCCC2(CC1)CNC(=O)O2
• InChI: InChI=1S/C17H24N2O4/c1-21-14-5-4-13(10-15(14)22-2)11-19-8-3-6-17(7-9-19)12-18-16(20)23-17/h4-5,10H,3,6-9,11-12H2,1-2H3,(H,18,20)
• InChIKey: HUWFCHNSMUYKKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(3,4-dimethoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-[(3,4-dimethoxyphenyl)methyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-(3,4-dimethoxybenzyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.847708
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4084522
• LogD (pH = 7.4): 0.33057493
• Log P: 1.518222
• Molar Refractivity: 86.5415 cm^3
• Polarizability: 33.92273 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.89
• LOG S: -2.14
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 4