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

• ChemBase ID: 530254
• Molecular Formular: C22H33N3O2
• Molecular Mass: 371.51632
• Monoisotopic Mass: 371.25727731
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)C)Cc1ccccc1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)N(C2(C1=O)CCN(CC2)CC(C)C)Cc1ccccc1)C
• InChI: InChI=1S/C22H33N3O2/c1-17(2)14-23-12-10-22(11-13-23)20(26)24(15-18(3)4)21(27)25(22)16-19-8-6-5-7-9-19/h5-9,17-18H,10-16H2,1-4H3
• InChIKey: YUNNUWGAEGUFIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.07467728
• LogD (pH = 7.4): 1.3429884
• Log P: 3.4651644
• Molar Refractivity: 108.4314 cm^3
• Polarizability: 42.27757 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: 3.72
• LOG S: -3.5
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4