N-(4-{[1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}phenyl)acetamide

• ChemBase ID: 391965
• Molecular Formular: C27H34N4O5
• Molecular Mass: 494.58266
• Monoisotopic Mass: 494.25292021
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(NC(=O)C)cc1)CCOC)Cc1cc(OC)ccc1
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)NC(=O)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C27H34N4O5/c1-20(32)28-23-9-7-21(8-10-23)18-29-13-11-27(12-14-29)25(33)30(26(34)31(27)15-16-35-2)19-22-5-4-6-24(17-22)36-3/h4-10,17H,11-16,18-19H2,1-3H3,(H,28,32)
• InChIKey: JNRMBOWEFHRMKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[1-(2-methoxyethyl)-3-[(3-methoxyphenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl]methyl}phenyl)acetamide
• Synonyms: N-(4-{[3-(3-methoxybenzyl)-1-(2-methoxyethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-8-yl]methyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355079
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.193123
• LogD (pH = 7.4): 0.5457602
• Log P: 1.7340947
• Molar Refractivity: 137.9253 cm^3
• Polarizability: 52.60775 Å^3
• Polar Surface Area: 91.42 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: 1.76
• LOG S: -4.04
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 7