3-benzyl-8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 320719
• Molecular Formular: C25H30ClN3O4
• Molecular Mass: 471.9764
• Monoisotopic Mass: 471.19248414
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(ccc(c1)Cl)O)CC2)CCCOC)Cc1ccccc1
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cc(Cl)ccc1O)Cc1ccccc1
• InChI: InChI=1S/C25H30ClN3O4/c1-33-15-5-12-29-24(32)28(17-19-6-3-2-4-7-19)23(31)25(29)10-13-27(14-11-25)18-20-16-21(26)8-9-22(20)30/h2-4,6-9,16,30H,5,10-15,17-18H2,1H3
• InChIKey: WJXXKRVFBADIKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-benzyl-8-[(5-chloro-2-hydroxyphenyl)methyl]-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-benzyl-8-(5-chloro-2-hydroxybenzyl)-1-(3-methoxypropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7068725
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.15467706
• LogD (pH = 7.4): 1.7700466
• Log P: 2.0491838
• Molar Refractivity: 128.2502 cm^3
• Polarizability: 49.51825 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.26
• LOG S: -4.79
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 7