3-methyl-8-[(1-methyl-1H-imidazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 562990
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1n(ccn1)C)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(CC2)Cc1nccn1C
• InChI: InChI=1S/C13H20N4O2/c1-15-8-5-14-11(15)9-17-6-3-13(4-7-17)10-16(2)12(18)19-13/h5,8H,3-4,6-7,9-10H2,1-2H3
• InChIKey: CJHHNXOSTUMMES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-8-[(1-methyl-1H-imidazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-methyl-8-[(1-methylimidazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-methyl-8-[(1-methyl-1H-imidazol-2-yl)methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6106203
• LogD (pH = 7.4): -0.4055337
• Log P: -0.28174955
• Molar Refractivity: 71.0457 cm^3
• Polarizability: 27.474365 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.36
• LOG S: -0.43
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 2