(1S,4S,8S,11S)-1,4,8,11-tetraaza-15-cupratetracyclo[6.6.1.0^{4,15}.0^{11,15}]pentadecane

• ChemBase ID: 2887
• Molecular Formular: C10H20CuN4
• Molecular Mass: 259.8386
• Monoisotopic Mass: 259.09839416
• SMILES: C1CN2CCN3CCCN4CCN(C1)[Cu]234
• Canonical SMILES: C1CN2CCN3[Cu]42N(C1)CCN4CCC3
• InChI: InChI=1S/C10H20N4.Cu/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1;/h1-10H2;/q-4;+4
• InChIKey: XPVUWNNWLZFNKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S,8S,11S)-1,4,8,11-tetraaza-15-cupratetracyclo[6.6.1.0^{4,15}.0^{11,15}]pentadecane
• IUPAC Traditional name: @cu-cyclam
• Synonyms: Cu-Cyclam

Database IDs

• PubChem SID: 160966334; 46507299
• PubChem CID: 656981

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -6.174613
• LogD (pH = 7.4): -4.6549735
• Log P: -1.2982
• Molar Refractivity: 57.4284 cm^3
• Polarizability: 26.282103 Å^3
• Polar Surface Area: 12.96 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.63
• LOG S: 0.49
• Solubility (Water): 7.99e+02 g/l

DETAILS

DrugBank - DB03189

Drug information: experimental