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

• ChemBase ID: 518206
• Molecular Formular: C28H33N3O4
• Molecular Mass: 475.57932
• Monoisotopic Mass: 475.24710655
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1oc3c(c1)cccc3)CC2)CC(C)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cc2c(o1)cccc2)CC(C)C
• InChI: InChI=1S/C28H33N3O4/c1-20(2)17-31-27(33)30(18-21-8-10-23(34-3)11-9-21)26(32)28(31)12-14-29(15-13-28)19-24-16-22-6-4-5-7-25(22)35-24/h4-11,16,20H,12-15,17-19H2,1-3H3
• InChIKey: DGOMNSDSMVZQRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8030244
• LogD (pH = 7.4): 2.4907305
• Log P: 3.8667877
• Molar Refractivity: 134.4816 cm^3
• Polarizability: 53.238544 Å^3
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.53
• LOG S: -4.46
• Polar Surface Area: 66.23 Å^2
• Rotatable Bonds: 5