(5s,7s)-2-(4-hydroxyphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase ID: 181850
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: [C@]12(C([C@@]3(CN(C(N(C1)C3)c1ccc(cc1)O)C2)C)O)C
• Canonical SMILES: Oc1ccc(cc1)C1N2C[C@@]3(CN1C[C@](C2)(C3O)C)C
• InChI: InChI=1S/C16H22N2O2/c1-15-7-17-9-16(2,14(15)20)10-18(8-15)13(17)11-3-5-12(19)6-4-11/h3-6,13-14,19-20H,7-10H2,1-2H3/t13?,14?,15-,16+
• InChIKey: OXSPIAOLBFIIBH-STONLHKKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237760
• PubChem CID: 2259622

CALCULATED PROPERTIES

• Acid pKa: 9.468685
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2464474
• LogD (pH = 7.4): 1.679246
• Log P: 1.6926216
• Molar Refractivity: 77.608 cm^3
• Polarizability: 30.827261 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds