7-(1H-imidazol-2-ylmethyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 560402
• Molecular Formular: C12H18N4O2
• Molecular Mass: 250.29692
• Monoisotopic Mass: 250.14297584
• SMILES: C1(=O)N(CC2(O1)CN(Cc1ncc[nH]1)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)Cc1ncc[nH]1
• InChI: InChI=1S/C12H18N4O2/c1-15-8-12(18-11(15)17)3-2-6-16(9-12)7-10-13-4-5-14-10/h4-5H,2-3,6-9H2,1H3,(H,13,14)
• InChIKey: VGJTVZKPHPKBFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1H-imidazol-2-ylmethyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-(1H-imidazol-2-ylmethyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-(1H-imidazol-2-ylmethyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618447
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7642248
• LogD (pH = 7.4): -0.2613184
• Log P: -0.048022684
• Molar Refractivity: 65.9282 cm^3
• Polarizability: 25.719454 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.12
• LOG S: -1.43
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 2