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

• ChemBase ID: 549859
• Molecular Formular: C14H21N5O2
• Molecular Mass: 291.34884
• Monoisotopic Mass: 291.16952494
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CCCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CCCN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C14H21N5O2/c1-18-10-11(9-16-18)3-2-8-19-12(20)14(17-13(19)21)4-6-15-7-5-14/h9-10,15H,2-8H2,1H3,(H,17,21)
• InChIKey: KYGSRKZUNFXVEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.46154
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.6885102
• LogD (pH = 7.4): -2.991007
• Log P: -0.67122215
• Molar Refractivity: 89.011 cm^3
• Polarizability: 29.842417 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.07
• LOG S: -2.58
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4