2-(2H-1,2,3-benzotriazol-2-yl)-1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}ethan-1-one

• ChemBase ID: 563103
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CC2(OCC1)CNCCOC2
• Canonical SMILES: O=C(N1CCOC2(C1)CNCCOC2)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C16H21N5O3/c22-15(9-21-18-13-3-1-2-4-14(13)19-21)20-6-8-24-16(11-20)10-17-5-7-23-12-16/h1-4,17H,5-12H2
• InChIKey: JEJKBZNDWSOVEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}ethan-1-one
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-1-{1,8-dioxa-4,11-diazaspiro[5.6]dodecan-4-yl}ethanone
• Synonyms: 4-(2H-1,2,3-benzotriazol-2-ylacetyl)-1,8-dioxa-4,11-diazaspiro[5.6]dodecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.237696
• LogD (pH = 7.4): -1.746578
• Log P: -0.21289255
• Molar Refractivity: 97.7296 cm^3
• Polarizability: 34.85745 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.17
• LOG S: -2.62
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 2