(5s,7s)-2,5-dimethyl-7-phenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase ID: 222722
• Molecular Formular: C16H22N2O
• Molecular Mass: 258.35868
• Monoisotopic Mass: 258.17321333
• SMILES: [C@]12(C([C@@]3(CN(C2)C(N(C1)C3)C)C)O)c1ccccc1
• Canonical SMILES: OC1[C@]2(C)CN3C[C@]1(CN(C2)C3C)c1ccccc1
• InChI: InChI=1S/C16H22N2O/c1-12-17-8-15(2)9-18(12)11-16(10-17,14(15)19)13-6-4-3-5-7-13/h3-7,12,14,19H,8-11H2,1-2H3/t12?,14?,15-,16+
• InChIKey: XWDIOLTZGHUWBC-DVMLXDCBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2,5-dimethyl-7-phenyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol
• IUPAC Traditional name: (1R,5S,7R)-2,5-dimethyl-7-phenyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol

Database IDs

• PubChem SID: 164278632
• PubChem CID: 42649070

CALCULATED PROPERTIES

• Acid pKa: 14.064967
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.70602036
• LogD (pH = 7.4): 1.3970749
• Log P: 1.4192735
• Molar Refractivity: 76.0237 cm^3
• Polarizability: 30.159668 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds