bis(1-benzyl-1,6-diazaspiro[3.3]heptane); oxalic acid

• ChemBase ID: 65347
• Molecular Formular: C26H34N4O4
• Molecular Mass: 466.57256
• Monoisotopic Mass: 466.25800559
• SMILES: N1(C2(CC1)CNC2)Cc1ccccc1.N1(C2(CC1)CNC2)Cc1ccccc1.C(=O)(C(=O)O)O
• Canonical SMILES: c1ccc(cc1)CN1CCC21CNC2.c1ccc(cc1)CN1CCC21CNC2.OC(=O)C(=O)O
• InChI: InChI=1S/2C12H16N2.C2H2O4/c2*1-2-4-11(5-3-1)8-14-7-6-12(14)9-13-10-12;3-1(4)2(5)6/h2*1-5,13H,6-10H2;(H,3,4)(H,5,6)
• InChIKey: HVUDRUUOMXDHMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1-benzyl-1,6-diazaspiro[3.3]heptane); oxalic acid
• IUPAC Traditional name: bis(1-benzyl-1,6-diazaspiro[3.3]heptane); oxalic acid
• Synonyms: 1-Benzyl-1,6-diazaspiro[3.3]heptane hemioxalate

Database IDs

• CAS Number: 1223573-42-9
• MDL Number: MFCD18782895
• PubChem SID: 162031086
• PubChem CID: 71299025

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9256299
• LogD (pH = 7.4): -0.7810591
• Log P: 1.2506849
• Molar Refractivity: 57.8123 cm^3
• Polarizability: 23.010496 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%