8-[(2,4-dimethylphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 336836
• Molecular Formular: C28H37N3O3
• Molecular Mass: 463.61168
• Monoisotopic Mass: 463.28349206
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(cc(cc1)C)C)CC2)CCc1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1C)C)C(C)C
• InChI: InChI=1S/C28H37N3O3/c1-20(2)31-26(32)28(30(27(31)33)15-12-23-7-10-25(34-5)11-8-23)13-16-29(17-14-28)19-24-9-6-21(3)18-22(24)4/h6-11,18,20H,12-17,19H2,1-5H3
• InChIKey: DZMCVIWVWMELDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(2,4-dimethylphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-3-(propan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 8-[(2,4-dimethylphenyl)methyl]-3-isopropyl-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 8-(2,4-dimethylbenzyl)-3-isopropyl-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4137256
• LogD (pH = 7.4): 2.9900427
• Log P: 4.632247
• Molar Refractivity: 136.0236 cm^3
• Polarizability: 52.3939 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.63
• LOG S: -5.53
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 5