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

• ChemBase ID: 313840
• Molecular Formular: C24H37N3O2
• Molecular Mass: 399.56948
• Monoisotopic Mass: 399.28857744
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(cc(cc1)C)C)CC2)CCC(C)C)C(C)C
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1C)C)C(C)C)C
• InChI: InChI=1S/C24H37N3O2/c1-17(2)9-12-26-23(29)27(18(3)4)22(28)24(26)10-13-25(14-11-24)16-21-8-7-19(5)15-20(21)6/h7-8,15,17-18H,9-14,16H2,1-6H3
• InChIKey: BNGBJHHFIMURIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1691805
• LogD (pH = 7.4): 2.7454975
• Log P: 4.387702
• Molar Refractivity: 118.615 cm^3
• Polarizability: 45.807854 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.6
• LOG S: -4.32
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4