(5S,7R)-2-(2,2-dimethyloxan-4-yl)-5,7-diphenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase ID: 219989
• Molecular Formular: C27H34N2O2
• Molecular Mass: 418.57106
• Monoisotopic Mass: 418.26202834
• SMILES: [C@]12([C@@H]([C@@]3(CN(C(N(C1)C3)C1CC(OCC1)(C)C)C2)c1ccccc1)O)c1ccccc1
• Canonical SMILES: O[C@@H]1[C@@]2(CN3C[C@]1(CN(C2)C3C1CCOC(C1)(C)C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H34N2O2/c1-25(2)15-20(13-14-31-25)23-28-16-26(21-9-5-3-6-10-21)17-29(23)19-27(18-28,24(26)30)22-11-7-4-8-12-22/h3-12,20,23-24,30H,13-19H2,1-2H3/t20?,23?,24-,26-,27+
• InChIKey: SKLWFEQPZRPBDH-KHXZPGSCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,7R)-2-(2,2-dimethyloxan-4-yl)-5,7-diphenyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol
• IUPAC Traditional name: (1r,5R,6s,7S)-2-(2,2-dimethyloxan-4-yl)-5,7-diphenyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol

Database IDs

• PubChem SID: 164275899
• PubChem CID: 17571854

CALCULATED PROPERTIES

• Acid pKa: 13.960359
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6848383
• LogD (pH = 7.4): 3.2682931
• Log P: 3.5439095
• Molar Refractivity: 123.6102 cm^3
• Polarizability: 48.85684 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds