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

• ChemBase ID: 515594
• Molecular Formular: C22H32N4O4
• Molecular Mass: 416.51388
• Monoisotopic Mass: 416.24235552
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(OC)ccc1)CCC(C)C)CC(=O)N
• Canonical SMILES: COc1cccc(c1)CN1CCC2(CC1)N(CCC(C)C)C(=O)N(C2=O)CC(=O)N
• InChI: InChI=1S/C22H32N4O4/c1-16(2)7-10-26-21(29)25(15-19(23)27)20(28)22(26)8-11-24(12-9-22)14-17-5-4-6-18(13-17)30-3/h4-6,13,16H,7-12,14-15H2,1-3H3,(H2,23,27)
• InChIKey: GYKRSMITUVFWGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.911462
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7548076
• LogD (pH = 7.4): 3.2452706E-4
• Log P: 1.1008456
• Molar Refractivity: 113.7352 cm^3
• Polarizability: 44.184998 Å^3
• Polar Surface Area: 96.18 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: 2.06
• LOG S: -2.3
• Polar Surface Area: 96.18 Å^2
• Rotatable Bonds: 6