7-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-2,7-diazaspiro[4.5]decane

• ChemBase ID: 396544
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: C(=O)(N1CC2(CNCC2)CCC1)c1c(c2ncn[nH]2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1ncn[nH]1)N1CCCC2(C1)CNCC2
• InChI: InChI=1S/C17H21N5O/c23-16(22-9-3-6-17(11-22)7-8-18-10-17)14-5-2-1-4-13(14)15-19-12-20-21-15/h1-2,4-5,12,18H,3,6-11H2,(H,19,20,21)
• InChIKey: WVBXGIKAUUMLEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-2,7-diazaspiro[4.5]decane
• IUPAC Traditional name: 7-[2-(2H-1,2,4-triazol-3-yl)benzoyl]-2,7-diazaspiro[4.5]decane
• Synonyms: 7-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-2,7-diazaspiro[4.5]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.120287
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1317654
• LogD (pH = 7.4): -1.3780912
• Log P: -0.6406948
• Molar Refractivity: 100.3798 cm^3
• Polarizability: 34.158623 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.51
• LOG S: -2.35
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 2