4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

• ChemBase ID: 526984
• Molecular Formular: C12H18N4O4
• Molecular Mass: 282.29572
• Monoisotopic Mass: 282.13280508
• SMILES: c1(C(=O)N2CC3(OCC2)CNCCOC3)nonc1C
• Canonical SMILES: O=C(c1nonc1C)N1CCOC2(C1)CNCCOC2
• InChI: InChI=1S/C12H18N4O4/c1-9-10(15-20-14-9)11(17)16-3-5-19-12(7-16)6-13-2-4-18-8-12/h13H,2-8H2,1H3
• InChIKey: RNKJHPGQYZVIBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• IUPAC Traditional name: 4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane
• Synonyms: 4-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -4.465364
• LogD (pH = 7.4): -2.9742417
• Log P: -1.4405645
• Molar Refractivity: 69.9531 cm^3
• Polarizability: 26.415663 Å^3
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.74
• LOG S: -1.94
• Polar Surface Area: 89.72 Å^2
• Rotatable Bonds: 1