1-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-phenylethane-1,2-dione

• ChemBase ID: 555951
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: C(=O)(N1CCC2(C(=O)NCCN2)CC1)C(=O)c1ccccc1
• Canonical SMILES: O=C(C(=O)c1ccccc1)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C16H19N3O3/c20-13(12-4-2-1-3-5-12)14(21)19-10-6-16(7-11-19)15(22)17-8-9-18-16/h1-5,18H,6-11H2,(H,17,22)
• InChIKey: MUHITFZUMJXZPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-phenylethane-1,2-dione
• IUPAC Traditional name: 1-{5-oxo-1,4,9-triazaspiro[5.5]undecan-9-yl}-2-phenylethane-1,2-dione
• Synonyms: 9-[oxo(phenyl)acetyl]-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.696589
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8705965
• LogD (pH = 7.4): -0.44884998
• Log P: -0.27400586
• Molar Refractivity: 80.902 cm^3
• Polarizability: 31.299683 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.94
• LOG S: -1.91
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 2