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

• ChemBase ID: 345529
• Molecular Formular: C18H27N5O3
• Molecular Mass: 361.43868
• Monoisotopic Mass: 361.21138975
• SMILES: N1C(=O)N(C2(C1=O)CCN(C(=O)CCc1c(n(nc1C)C)C)CC2)CC
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H27N5O3/c1-5-23-17(26)19-16(25)18(23)8-10-22(11-9-18)15(24)7-6-14-12(2)20-21(4)13(14)3/h5-11H2,1-4H3,(H,19,25,26)
• InChIKey: ICMYGXSBLOLVDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-8-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-ethyl-8-[3-(trimethylpyrazol-4-yl)propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-8-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.453819
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3527139
• LogD (pH = 7.4): -0.35059977
• Log P: -0.3501888
• Molar Refractivity: 108.421 cm^3
• Polarizability: 36.75785 Å^3
• Polar Surface Area: 87.54 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: 0.78
• LOG S: -2.5
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 4