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

• ChemBase ID: 401655
• Molecular Formular: C14H21N5O2
• Molecular Mass: 291.34884
• Monoisotopic Mass: 291.16952494
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CC(n1nccc1)CC
• Canonical SMILES: CCC(n1cccn1)CN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C14H21N5O2/c1-2-11(19-9-3-6-16-19)10-18-12(20)14(17-13(18)21)4-7-15-8-5-14/h3,6,9,11,15H,2,4-5,7-8,10H2,1H3,(H,17,21)
• InChIKey: NEGRNNWYRNTRCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.466767
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.4054148
• LogD (pH = 7.4): -2.7078955
• Log P: -0.38619906
• Molar Refractivity: 88.0742 cm^3
• Polarizability: 29.921267 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: 0.5
• LOG S: -1.75
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4