2-{8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide

• ChemBase ID: 850206
• Molecular Formular: C17H26N6O3
• Molecular Mass: 362.42674
• Monoisotopic Mass: 362.20663872
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(nn(c1)C)C)CC2)CC)CC(=O)N
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cn(nc1C)C)CC(=O)N
• InChI: InChI=1S/C17H26N6O3/c1-4-23-16(26)22(11-14(18)24)15(25)17(23)5-7-21(8-6-17)10-13-9-20(3)19-12(13)2/h9H,4-8,10-11H2,1-3H3,(H2,18,24)
• InChIKey: ZSKJUOGWXLKDKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• IUPAC Traditional name: 2-{8-[(1,3-dimethylpyrazol-4-yl)methyl]-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• Synonyms: 2-{8-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-ethyl-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.737072
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.1413307
• LogD (pH = 7.4): -2.3687198
• Log P: -1.4363631
• Molar Refractivity: 107.0933 cm^3
• Polarizability: 36.53081 Å^3
• Polar Surface Area: 104.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.99
• LOG S: -1.51
• Polar Surface Area: 104.77 Å^2
• Rotatable Bonds: 4