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

• ChemBase ID: 561846
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)C)Cc1ccccc1
• Canonical SMILES: CN1C(=O)N(C(=O)C21CCN(CC2)CC(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C20H29N3O2/c1-19(2,3)15-22-12-10-20(11-13-22)17(24)23(18(25)21(20)4)14-16-8-6-5-7-9-16/h5-9H,10-15H2,1-4H3
• InChIKey: KSJZCITWCPYRAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 2.49
• LOG S: -3.1
• Polar Surface Area: 43.86 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.77135444
• LogD (pH = 7.4): 0.5563739
• Log P: 2.5988622
• Molar Refractivity: 99.0853 cm^3
• Polarizability: 38.592617 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4