(5's,7's)-5'-ethyl-6,6,7'-trimethyl-1',3'-diazaspiro[oxane-4,2'-tricyclo[3.3.1.13,7]decane]-6'-ol

• ChemBase ID: 222200
• Molecular Formular: C17H30N2O2
• Molecular Mass: 294.4323
• Monoisotopic Mass: 294.23072821
• SMILES: C12(N3C[C@]4(C([C@](CN1C4)(C3)CC)O)C)CC(OCC2)(C)C
• Canonical SMILES: CC[C@]12CN3C[C@@](C2O)(CN(C1)C13CCOC(C1)(C)C)C
• InChI: InChI=1S/C17H30N2O2/c1-5-16-11-18-9-15(4,13(16)20)10-19(12-16)17(18)6-7-21-14(2,3)8-17/h13,20H,5-12H2,1-4H3/t13?,15-,16+,17?
• InChIKey: MBRWLQSQZASSPU-JOHJCKIYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278110
• PubChem CID: 42648972

CALCULATED PROPERTIES

• Acid pKa: 14.161672
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08088492
• LogD (pH = 7.4): 1.5931277
• Log P: 1.9698468
• Molar Refractivity: 82.7582 cm^3
• Polarizability: 33.48893 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds