3-benzyl-8-(2,2-dimethylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 595763
• Molecular Formular: C27H35N3O2
• Molecular Mass: 433.5857
• Monoisotopic Mass: 433.27292738
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)CCc1ccccc1)Cc1ccccc1
• Canonical SMILES: O=C1N(Cc2ccccc2)C(=O)C2(N1CCc1ccccc1)CCN(CC2)CC(C)(C)C
• InChI: InChI=1S/C27H35N3O2/c1-26(2,3)21-28-18-15-27(16-19-28)24(31)29(20-23-12-8-5-9-13-23)25(32)30(27)17-14-22-10-6-4-7-11-22/h4-13H,14-21H2,1-3H3
• InChIKey: RDVJGJAVVUEXCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-8-(2,2-dimethylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-benzyl-8-(2,2-dimethylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-benzyl-8-(2,2-dimethylpropyl)-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 0
• Log P: 4.76
• LOG S: -5.02
• Polar Surface Area: 43.86 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2603097
• LogD (pH = 7.4): 2.6338792
• Log P: 4.611996
• Molar Refractivity: 128.4529 cm^3
• Polarizability: 50.043144 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 7