2-ethyl-8-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 599074
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1(C(=O)c2ccc(c3nc[nH]n3)cc2)CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2ccc(cc2)c2n[nH]cn2)CCC1=O
• InChI: InChI=1S/C20H25N5O2/c1-2-24-12-20(10-8-17(24)26)9-3-11-25(13-20)19(27)16-6-4-15(5-7-16)18-21-14-22-23-18/h4-7,14H,2-3,8-13H2,1H3,(H,21,22,23)
• InChIKey: PMFHBIDOMGJVMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-8-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-ethyl-8-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-ethyl-8-[4-(1H-1,2,4-triazol-3-yl)benzoyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.440628
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6754978
• LogD (pH = 7.4): 1.6717255
• Log P: 1.67559
• Molar Refractivity: 114.9591 cm^3
• Polarizability: 39.3751 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.22
• LOG S: -2.92
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 3