1-{7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl}-2-phenylethane-1,2-dione

• ChemBase ID: 458971
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: C12(C(=O)NCCCN1C)CCN(C(=O)C(=O)c1ccccc1)CC2
• Canonical SMILES: O=C(C(=O)c1ccccc1)N1CCC2(CC1)N(C)CCCNC2=O
• InChI: InChI=1S/C18H23N3O3/c1-20-11-5-10-19-17(24)18(20)8-12-21(13-9-18)16(23)15(22)14-6-3-2-4-7-14/h2-4,6-7H,5,8-13H2,1H3,(H,19,24)
• InChIKey: RCFJIFBOJOPPEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl}-2-phenylethane-1,2-dione
• IUPAC Traditional name: 1-{7-methyl-12-oxo-3,7,11-triazaspiro[5.6]dodecan-3-yl}-2-phenylethane-1,2-dione
• Synonyms: 7-methyl-3-[oxo(phenyl)acetyl]-3,7,11-triazaspiro[5.6]dodecan-12-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.87314
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.425882
• LogD (pH = 7.4): -0.0037669498
• Log P: 0.16900183
• Molar Refractivity: 91.0621 cm^3
• Polarizability: 34.972534 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.16
• LOG S: -2.77
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2