7-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 846637
• Molecular Formular: C16H15N5O3
• Molecular Mass: 325.322
• Monoisotopic Mass: 325.11748937
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)c1ccc(c3nc[nH]n3)cc1)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C16H15N5O3/c22-12-7-16(15(24)19-12)5-6-21(8-16)14(23)11-3-1-10(2-4-11)13-17-9-18-20-13/h1-4,9H,5-8H2,(H,17,18,20)(H,19,22,24)
• InChIKey: CZPKCDQYDBWXRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.356364
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.14063667
• LogD (pH = 7.4): 0.13603592
• Log P: 0.14073919
• Molar Refractivity: 96.3411 cm^3
• Polarizability: 32.139904 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.46
• LOG S: -1.87
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 2