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

• ChemBase ID: 537962
• Molecular Formular: C26H33N3O5
• Molecular Mass: 467.55732
• Monoisotopic Mass: 467.24202117
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(O)ccc1)CCCOC)Cc1ccc(cc1)OC
• Canonical SMILES: COCCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C26H33N3O5/c1-33-16-4-13-29-25(32)28(19-20-7-9-23(34-2)10-8-20)24(31)26(29)11-14-27(15-12-26)18-21-5-3-6-22(30)17-21/h3,5-10,17,30H,4,11-16,18-19H2,1-2H3
• InChIKey: UWTVXXGPUGTQCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.453719
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.3966255
• LogD (pH = 7.4): 1.3720243
• Log P: 2.0408223
• Molar Refractivity: 129.9086 cm^3
• Polarizability: 50.167503 Å^3
• Polar Surface Area: 82.55 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.22
• LOG S: -3.57
• Polar Surface Area: 82.55 Å^2
• Rotatable Bonds: 7