tert-butyl 7-methyl-3,7,11-triazaspiro[5.6]dodecane-3-carboxylate

• ChemBase ID: 308996
• Molecular Formular: C15H29N3O2
• Molecular Mass: 283.40966
• Monoisotopic Mass: 283.22597718
• SMILES: C(=O)(N1CCC2(N(CCCNC2)C)CC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC2(CC1)CNCCCN2C)OC(C)(C)C
• InChI: InChI=1S/C15H29N3O2/c1-14(2,3)20-13(19)18-10-6-15(7-11-18)12-16-8-5-9-17(15)4/h16H,5-12H2,1-4H3
• InChIKey: KUUNPMZOFUVVNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-methyl-3,7,11-triazaspiro[5.6]dodecane-3-carboxylate
• IUPAC Traditional name: tert-butyl 7-methyl-3,7,11-triazaspiro[5.6]dodecane-3-carboxylate
• Synonyms: tert-butyl 7-methyl-3,7,11-triazaspiro[5.6]dodecane-3-carboxylate

Database IDs

• MDL Number: MFCD19982712

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.567062
• LogD (pH = 7.4): -2.4063869
• Log P: 0.5649208
• Molar Refractivity: 80.65 cm^3
• Polarizability: 31.853346 Å^3
• Polar Surface Area: 44.81 Å^2