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

• ChemBase ID: 639660
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCCN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C18H25N3O3/c1-24-15-7-5-14(6-8-15)4-2-3-13-21-16(22)18(20-17(21)23)9-11-19-12-10-18/h5-8,19H,2-4,9-13H2,1H3,(H,20,23)
• InChIKey: WIICXOJWHHXXNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.655266
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8293765
• LogD (pH = 7.4): -1.1320498
• Log P: 1.2425753
• Molar Refractivity: 91.1718 cm^3
• Polarizability: 35.521774 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.36
• LOG S: -3.63
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6