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

• ChemBase ID: 344560
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)C(Cc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CC(N1C(=O)NC2(C1=O)CCNCC2)C
• InChI: InChI=1S/C17H23N3O3/c1-12(11-13-5-3-4-6-14(13)23-2)20-15(21)17(19-16(20)22)7-9-18-10-8-17/h3-6,12,18H,7-11H2,1-2H3,(H,19,22)
• InChIKey: VNZBRBLDFDJTTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-methoxyphenyl)propan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-[1-(2-methoxyphenyl)propan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-[2-(2-methoxyphenyl)-1-methylethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.55024
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.301936
• LogD (pH = 7.4): -1.6045821
• Log P: 0.74478793
• Molar Refractivity: 86.3886 cm^3
• Polarizability: 33.7588 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: 1.82
• LOG S: -3.07
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 4