1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 340358
• Molecular Formular: C28H35N3O5
• Molecular Mass: 493.5946
• Monoisotopic Mass: 493.25767124
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(OCC=C)cccc1)CC2)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccc1OCC=C)Cc1cccc(c1)OC
• InChI: InChI=1S/C28H35N3O5/c1-4-17-36-25-11-6-5-9-23(25)21-29-14-12-28(13-15-29)26(32)30(27(33)31(28)16-18-34-2)20-22-8-7-10-24(19-22)35-3/h4-11,19H,1,12-18,20-21H2,2-3H3
• InChIKey: JGAPKTNFYOPQQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-8-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-[2-(allyloxy)benzyl]-3-(3-methoxybenzyl)-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.33463538
• LogD (pH = 7.4): 2.105204
• Log P: 3.069963
• Molar Refractivity: 138.6882 cm^3
• Polarizability: 53.67387 Å^3
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.43
• LOG S: -3.75
• Polar Surface Area: 71.55 Å^2
• Rotatable Bonds: 9