1-methyl-8-[(4-methyl-1H-imidazol-5-yl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 427379
• Molecular Formular: C17H27N5O2
• Molecular Mass: 333.42858
• Monoisotopic Mass: 333.21647513
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nc[nH]1)C)CC2)C)CC(C)C
• Canonical SMILES: CC(CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1[nH]cnc1C)C)C
• InChI: InChI=1S/C17H27N5O2/c1-12(2)9-22-15(23)17(20(4)16(22)24)5-7-21(8-6-17)10-14-13(3)18-11-19-14/h11-12H,5-10H2,1-4H3,(H,18,19)
• InChIKey: YHTYXTINLQQXMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-8-[(4-methyl-1H-imidazol-5-yl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-methyl-8-[(5-methyl-3H-imidazol-4-yl)methyl]-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-isobutyl-1-methyl-8-[(4-methyl-1H-imidazol-5-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055681
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.405434
• LogD (pH = 7.4): -0.52821636
• Log P: 0.1537625
• Molar Refractivity: 92.111 cm^3
• Polarizability: 35.354527 Å^3
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.33
• LOG S: -2.46
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 3