2-ethyl-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 834002
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1onc(c1)C)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2onc(c2)C)CCC1=O
• InChI: InChI=1S/C16H25N3O2/c1-3-19-12-16(5-4-15(19)20)6-8-18(9-7-16)11-14-10-13(2)17-21-14/h10H,3-9,11-12H2,1-2H3
• InChIKey: FUMWGRYBJIFLTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-ethyl-9-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-ethyl-9-[(3-methylisoxazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.0090964
• LogD (pH = 7.4): -0.23609804
• Log P: 0.57191056
• Molar Refractivity: 82.4224 cm^3
• Polarizability: 31.454874 Å^3
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.8
• LOG S: -2.01
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3