5,7-dimethyl-2-[4-(propan-2-yl)phenyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase ID: 191342
• Molecular Formular: C19H28N2O
• Molecular Mass: 300.43842
• Monoisotopic Mass: 300.22016353
• SMILES: [C@]12(C(C3(CN(C(N(C3)C2)c2ccc(cc2)C(C)C)C1)C)O)C
• Canonical SMILES: CC(c1ccc(cc1)C1N2CC3(CN1C[C@@](C2)(C3O)C)C)C
• InChI: InChI=1S/C19H28N2O/c1-13(2)14-5-7-15(8-6-14)16-20-9-18(3)10-21(16)12-19(4,11-20)17(18)22/h5-8,13,16-17,22H,9-12H2,1-4H3/t16?,17?,18-,19?
• InChIKey: JYSNRCGNHGVFDI-CVLDIIOQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-2-[4-(propan-2-yl)phenyl]-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol
• IUPAC Traditional name: (1r,7r)-2-(4-isopropylphenyl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol

Database IDs

• PubChem SID: 164247252
• PubChem CID: 709924

CALCULATED PROPERTIES

• Acid pKa: 14.169678
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.528867
• LogD (pH = 7.4): 3.219044
• Log P: 3.241196
• Molar Refractivity: 89.8179 cm^3
• Polarizability: 35.692448 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds