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

• ChemBase ID: 211675
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: [C@]12(C([C@]3(CN(C(N(C2)C3)c2c(O)cccc2)C1)CCC)O)CCC
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2O)(CN(C1)C3c1ccccc1O)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)15-7-5-6-8-16(15)23/h5-8,17-18,23-24H,3-4,9-14H2,1-2H3/t17?,18?,19-,20+
• InChIKey: CMMLLECCYUHCIO-KHSMEXAKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267585
• PubChem CID: 4838861

CALCULATED PROPERTIES

• Acid pKa: 8.142421
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9812354
• LogD (pH = 7.4): 3.2166748
• Log P: 3.1368406
• Molar Refractivity: 96.012 cm^3
• Polarizability: 38.200493 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