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

• ChemBase ID: 705629
• Molecular Formular: C14H21N5O2
• Molecular Mass: 291.34884
• Monoisotopic Mass: 291.16952494
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CC(Cn1nccc1)C
• Canonical SMILES: CC(CN1C(=O)NC2(C1=O)CCNCC2)Cn1cccn1
• InChI: InChI=1S/C14H21N5O2/c1-11(9-18-8-2-5-16-18)10-19-12(20)14(17-13(19)21)3-6-15-7-4-14/h2,5,8,11,15H,3-4,6-7,9-10H2,1H3,(H,17,21)
• InChIKey: URVMYBVUYHDIPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.476763
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.805241
• LogD (pH = 7.4): -3.1077142
• Log P: -0.7828475
• Molar Refractivity: 88.4132 cm^3
• Polarizability: 29.921476 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: 0.18
• LOG S: -2.79
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4