(5R,7S,8S)-N-methyl-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-amine

• ChemBase ID: 796050
• Molecular Formular: C14H26N2O
• Molecular Mass: 238.36904
• Monoisotopic Mass: 238.20451346
• SMILES: O1CCC[C@@]21C[C@@H]([C@H](CC2)NC)N1CCCC1
• Canonical SMILES: CN[C@H]1CC[C@]2(C[C@@H]1N1CCCC1)CCCO2
• InChI: InChI=1S/C14H26N2O/c1-15-12-5-7-14(6-4-10-17-14)11-13(12)16-8-2-3-9-16/h12-13,15H,2-11H2,1H3/t12-,13-,14-/m0/s1
• InChIKey: SCDNSNWEDZBNKM-IHRRRGAJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R,7S,8S)-N-methyl-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-amine
• IUPAC Traditional name: (5R,7S,8S)-N-methyl-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-amine
• Synonyms: (5R,7S,8S)-N-methyl-7-(pyrrolidin-1-yl)-1-oxaspiro[4.5]decan-8-amine

Database IDs

• CAS Number: 1033267-82-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.3706927
• LogD (pH = 7.4): -2.214675
• Log P: 1.1592126
• Molar Refractivity: 70.1446 cm^3
• Polarizability: 28.078594 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%