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

• ChemBase ID: 219952
• Molecular Formular: C18H32N2O2
• Molecular Mass: 308.45888
• Monoisotopic Mass: 308.24637827
• SMILES: C12(N3C[C@@]4([C@@H]([C@@](CN1C4)(C3)CCC)O)C)CC(OCC2)(C)C
• Canonical SMILES: CCC[C@]12CN3C[C@@]([C@@H]2O)(CN(C1)C13CCOC(C1)(C)C)C
• InChI: InChI=1S/C18H32N2O2/c1-5-6-17-12-19-10-16(4,14(17)21)11-20(13-17)18(19)7-8-22-15(2,3)9-18/h14,21H,5-13H2,1-4H3/t14-,16-,17+,18?/m0/s1
• InChIKey: BHBGRWDRCBRKML-QTXGHNMQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275862
• PubChem CID: 17571820

CALCULATED PROPERTIES

• Acid pKa: 14.16121
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36179394
• LogD (pH = 7.4): 2.0372114
• Log P: 2.4144156
• Molar Refractivity: 87.3592 cm^3
• Polarizability: 35.330883 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds