3-(1-phenoxypropan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 674872
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)C(COc1ccccc1)C
• Canonical SMILES: CC(N1C(=O)NC2(C1=O)CCNCC2)COc1ccccc1
• InChI: InChI=1S/C16H21N3O3/c1-12(11-22-13-5-3-2-4-6-13)19-14(20)16(18-15(19)21)7-9-17-10-8-16/h2-6,12,17H,7-11H2,1H3,(H,18,21)
• InChIKey: WKPXIOSTZPUARM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-phenoxypropan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-(1-phenoxypropan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-(1-methyl-2-phenoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.511356
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5133476
• LogD (pH = 7.4): -1.8159753
• Log P: 0.52123916
• Molar Refractivity: 81.11 cm^3
• Polarizability: 31.924479 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.62
• LOG S: -2.8
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4