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

• ChemBase ID: 208498
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: [C@]12(C([C@@]3(CN(C(N(C3)C1)c1ccc(cc1)O)C2)CCC)O)CCC
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2O)(CN(C1)C3c1ccc(cc1)O)CCC
• InChI: InChI=1S/C20H30N2O2/c1-3-9-19-11-21-13-20(10-4-2,18(19)24)14-22(12-19)17(21)15-5-7-16(23)8-6-15/h5-8,17-18,23-24H,3-4,9-14H2,1-2H3/t17?,18?,19-,20+
• InChIKey: GBPJHRVUOMTVCO-KHSMEXAKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264408
• PubChem CID: 1784030

CALCULATED PROPERTIES

• Acid pKa: 9.468842
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.713207
• LogD (pH = 7.4): 3.4421237
• Log P: 3.4708962
• Molar Refractivity: 96.012 cm^3
• Polarizability: 38.200134 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds