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

• ChemBase ID: 829332
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CC)C)C)Cc1ccccc1
• Canonical SMILES: CCC(N1CCC2(CC1)C(=O)N(C(=O)N2C)Cc1ccccc1)C
• InChI: InChI=1S/C19H27N3O2/c1-4-15(2)21-12-10-19(11-13-21)17(23)22(18(24)20(19)3)14-16-8-6-5-7-9-16/h5-9,15H,4,10-14H2,1-3H3
• InChIKey: CYOQYFACQLZVBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1157242
• LogD (pH = 7.4): 0.15991116
• Log P: 2.2724633
• Molar Refractivity: 94.6344 cm^3
• Polarizability: 36.750797 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.17
• LOG S: -2.72
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3