7-(1H-1,2,3-benzotriazole-5-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase ID: 575600
• Molecular Formular: C14H15N5O3
• Molecular Mass: 301.3006
• Monoisotopic Mass: 301.11748937
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)c1cc3nn[nH]c3cc1)CC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C14H15N5O3/c1-18-7-14(22-13(18)21)4-5-19(8-14)12(20)9-2-3-10-11(6-9)16-17-15-10/h2-3,6H,4-5,7-8H2,1H3,(H,15,16,17)
• InChIKey: GHBPKUNAVUTJOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1H-1,2,3-benzotriazole-5-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC Traditional name: 7-(1H-1,2,3-benzotriazole-5-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• Synonyms: 7-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.205926
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16371606
• LogD (pH = 7.4): 0.10312096
• Log P: 0.16455023
• Molar Refractivity: 77.331 cm^3
• Polarizability: 29.992893 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.49
• LOG S: -2.29
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 1