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

• ChemBase ID: 222362
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: [C@]12(C([C@@]3(CN(C4(N(C1)C3)CC(OCC4)(C)C)C2)C)O)c1ccccc1
• Canonical SMILES: OC1[C@]2(C)CN3C[C@]1(CN(C2)C13CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C21H30N2O2/c1-18(2)11-21(9-10-25-18)22-12-19(3)13-23(21)15-20(14-22,17(19)24)16-7-5-4-6-8-16/h4-8,17,24H,9-15H2,1-3H3/t17?,19-,20+,21?
• InChIKey: CWBHHARDSYXJIL-DLIHROTGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278272
• PubChem CID: 42649003

CALCULATED PROPERTIES

• Acid pKa: 14.06492
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0883604
• LogD (pH = 7.4): 2.4967146
• Log P: 2.6590822
• Molar Refractivity: 98.2522 cm^3
• Polarizability: 39.324154 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds