7-(1H-1,2,3-benzotriazole-5-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 782223
• Molecular Formular: C15H17N5O3
• Molecular Mass: 315.32718
• Monoisotopic Mass: 315.13313943
• SMILES: C1(=O)N(CC2(O1)CN(C(=O)c1cc3nn[nH]c3cc1)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C15H17N5O3/c1-19-8-15(23-14(19)22)5-2-6-20(9-15)13(21)10-3-4-11-12(7-10)17-18-16-11/h3-4,7H,2,5-6,8-9H2,1H3,(H,16,17,18)
• InChIKey: UTMDTTBVFXDSGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1H-1,2,3-benzotriazole-5-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 7-(1H-1,2,3-benzotriazole-5-carbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 7-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.205969
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6810788
• LogD (pH = 7.4): 0.62048936
• Log P: 0.6819129
• Molar Refractivity: 81.9756 cm^3
• Polarizability: 31.824648 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: 0.08
• LOG S: -2.88
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 1