9-(5-propyl-1,2-oxazole-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 861614
• Molecular Formular: C15H22N4O3
• Molecular Mass: 306.36018
• Monoisotopic Mass: 306.16919058
• SMILES: c1(noc(c1)CCC)C(=O)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: CCCc1onc(c1)C(=O)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C15H22N4O3/c1-2-3-11-10-12(18-22-11)13(20)19-8-4-15(5-9-19)14(21)16-6-7-17-15/h10,17H,2-9H2,1H3,(H,16,21)
• InChIKey: ZKSUYAAAGGQLAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(5-propyl-1,2-oxazole-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-(5-propyl-1,2-oxazole-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-[(5-propylisoxazol-3-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.188891
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9084967
• LogD (pH = 7.4): -0.42735952
• Log P: -0.2166165
• Molar Refractivity: 81.3052 cm^3
• Polarizability: 30.68786 Å^3
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.48
• LOG S: -1.48
• Polar Surface Area: 87.47 Å^2
• Rotatable Bonds: 3