3-[3-(2-methoxyphenoxy)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 628149
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCCOc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCCCN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C17H23N3O4/c1-23-13-5-2-3-6-14(13)24-12-4-11-20-15(21)17(19-16(20)22)7-9-18-10-8-17/h2-3,5-6,18H,4,7-12H2,1H3,(H,19,22)
• InChIKey: MRBKKKVNIWVHPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2-methoxyphenoxy)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-[3-(2-methoxyphenoxy)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-[3-(2-methoxyphenoxy)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.225728
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0276182
• LogD (pH = 7.4): -2.330089
• Log P: -0.10555505
• Molar Refractivity: 88.0198 cm^3
• Polarizability: 34.46296 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.43
• LOG S: -2.85
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 6