(5'S,7'R)-6,6-dimethyl-5',7'-dipropyl-1',3'-diazaspiro[oxane-4,2'-tricyclo[3.3.1.13,7]decane]-6'-ol

• ChemBase ID: 217851
• Molecular Formular: C20H36N2O2
• Molecular Mass: 336.51204
• Monoisotopic Mass: 336.2776784
• SMILES: C12(N3C[C@@]4(C([C@](C3)(CN1C4)CCC)O)CCC)CC(OCC2)(C)C
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2O)(CN(C1)C13CCOC(C1)(C)C)CCC
• InChI: InChI=1S/C20H36N2O2/c1-5-7-18-12-21-14-19(8-6-2,16(18)23)15-22(13-18)20(21)9-10-24-17(3,4)11-20/h16,23H,5-15H2,1-4H3/t16?,18-,19+,20?
• InChIKey: OGRKXJWOVJGOBB-JUNHRQJPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5'S,7'R)-6,6-dimethyl-5',7'-dipropyl-1',3'-diazaspiro[oxane-4,2'-tricyclo[3.3.1.1^3,^7]decane]-6'-ol
• IUPAC Traditional name: (5'R,7'S)-6,6-dimethyl-5',7'-dipropyl-1',3'-diazaspiro[oxane-4,2'-tricyclo[3.3.1.1^3,^7]decane]-6'-ol

Database IDs

• PubChem SID: 164273761
• PubChem CID: 16407842

CALCULATED PROPERTIES

• Acid pKa: 14.152737
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0457643
• LogD (pH = 7.4): 2.799444
• Log P: 3.3035529
• Molar Refractivity: 96.5612 cm^3
• Polarizability: 39.016106 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds