7-(1H-1,2,3-benzotriazole-5-carbonyl)-2-oxa-7-azaspiro[4.5]decane

• ChemBase ID: 829560
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CC3(COCC3)CCC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C15H18N4O2/c20-14(11-2-3-12-13(8-11)17-18-16-12)19-6-1-4-15(9-19)5-7-21-10-15/h2-3,8H,1,4-7,9-10H2,(H,16,17,18)
• InChIKey: RIVQEWOXYKFORM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.206971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0806046
• LogD (pH = 7.4): 1.0201449
• Log P: 1.0814369
• Molar Refractivity: 78.7359 cm^3
• Polarizability: 30.574705 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.49
• LOG S: -2.36
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 1