8-(2,1,3-benzoxadiazol-5-ylmethyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 598238
• Molecular Formular: C15H18N4O3
• Molecular Mass: 302.32842
• Monoisotopic Mass: 302.13789046
• SMILES: c12c(non1)ccc(c2)CN1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C15H18N4O3/c20-14-16-10-15(21-14)4-1-6-19(7-5-15)9-11-2-3-12-13(8-11)18-22-17-12/h2-3,8H,1,4-7,9-10H2,(H,16,20)
• InChIKey: SVDVQXDAIYPPPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(2,1,3-benzoxadiazol-5-ylmethyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-(2,1,3-benzoxadiazol-5-ylmethyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-(2,1,3-benzoxadiazol-5-ylmethyl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.155339
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8718721
• LogD (pH = 7.4): -0.18010016
• Log P: 1.1835872
• Molar Refractivity: 79.6919 cm^3
• Polarizability: 31.527447 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.62
• LOG S: -1.78
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 2