2-(2H-1,2,3-benzotriazol-2-yl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one

• ChemBase ID: 465375
• Molecular Formular: C17H22N4O3
• Molecular Mass: 330.38158
• Monoisotopic Mass: 330.16919058
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C17H22N4O3/c22-15-6-3-11-24-17(15)7-9-20(10-8-17)16(23)12-21-18-13-4-1-2-5-14(13)19-21/h1-2,4-5,15,22H,3,6-12H2
• InChIKey: RRIFOENSBHMDFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}ethanone
• Synonyms: 9-(2H-1,2,3-benzotriazol-2-ylacetyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986242
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.26539293
• LogD (pH = 7.4): 0.2653932
• Log P: 0.26539332
• Molar Refractivity: 99.165 cm^3
• Polarizability: 35.09461 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.67
• LOG S: -3.04
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 2