3,7-dimethyl-11-(5-phenyl-1,2-oxazole-3-carbonyl)-3,7,11-triazaspiro[5.6]dodecane

• ChemBase ID: 755857
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1CC2(N(CCC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCCN2C)C(=O)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-23-13-9-21(10-14-23)16-25(12-6-11-24(21)2)20(26)18-15-19(27-22-18)17-7-4-3-5-8-17/h3-5,7-8,15H,6,9-14,16H2,1-2H3
• InChIKey: ADUYYFVKDVSBJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dimethyl-11-(5-phenyl-1,2-oxazole-3-carbonyl)-3,7,11-triazaspiro[5.6]dodecane
• IUPAC Traditional name: 3,7-dimethyl-11-(5-phenyl-1,2-oxazole-3-carbonyl)-3,7,11-triazaspiro[5.6]dodecane
• Synonyms: 3,7-dimethyl-11-[(5-phenylisoxazol-3-yl)carbonyl]-3,7,11-triazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• Log P: 1.4465146
• Molar Refractivity: 107.2697 cm^3
• Polarizability: 41.967194 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.909945
• LogD (pH = 7.4): -0.29510298

供应商提供(Chembridge)

• Log P: 1.45
• LOG S: -3.12
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 0