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

• ChemBase ID: 340289
• Molecular Formular: C27H35N3O4
• Molecular Mass: 465.5845
• Monoisotopic Mass: 465.26275662
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(O)cccc1)CC2)CCc1ccc(cc1)OC)CC(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccc1O)CC(C)C
• InChI: InChI=1S/C27H35N3O4/c1-20(2)18-29-25(32)27(13-16-28(17-14-27)19-22-6-4-5-7-24(22)31)30(26(29)33)15-12-21-8-10-23(34-3)11-9-21/h4-11,20,31H,12-19H2,1-3H3
• InChIKey: XKXCCOCMUXBULE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.284209
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5065337
• LogD (pH = 7.4): 1.9836091
• Log P: 2.7759478
• Molar Refractivity: 132.4989 cm^3
• Polarizability: 51.308685 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: 3.58
• LOG S: -4.56
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 6