3-[2-(dimethylamino)ethyl]-1-ethyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 338857
• Molecular Formular: C18H30N6O2
• Molecular Mass: 362.4698
• Monoisotopic Mass: 362.24302423
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)CC)CCN(C)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cnn(c1)C)CCN(C)C
• InChI: InChI=1S/C18H30N6O2/c1-5-24-17(26)23(11-10-20(2)3)16(25)18(24)6-8-22(9-7-18)14-15-12-19-21(4)13-15/h12-13H,5-11,14H2,1-4H3
• InChIKey: YUGMIFNBAXRQKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-[(1-methylpyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 3-[2-(dimethylamino)ethyl]-1-ethyl-8-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -5.637085
• LogD (pH = 7.4): -2.1202834
• Log P: -0.22012942
• Molar Refractivity: 112.6141 cm^3
• Polarizability: 38.708427 Å^3
• Polar Surface Area: 64.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.08
• LOG S: -0.64
• Polar Surface Area: 64.92 Å^2
• Rotatable Bonds: 4