(5s,7s)-2-(4-bromo-2-hydroxyphenyl)-5,7-bis(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase ID: 189167
• Molecular Formular: C20H29BrN2O2
• Molecular Mass: 409.36046
• Monoisotopic Mass: 408.14124018
• SMILES: [C@@]12(C([C@@]3(CN(C(N(C3)C2)c2c(cc(cc2)Br)O)C1)C(C)C)O)C(C)C
• Canonical SMILES: Brc1ccc(c(c1)O)C1N2C[C@]3(CN1C[C@@](C2)(C3O)C(C)C)C(C)C
• InChI: InChI=1S/C20H29BrN2O2/c1-12(2)19-8-22-10-20(13(3)4,18(19)25)11-23(9-19)17(22)15-6-5-14(21)7-16(15)24/h5-7,12-13,17-18,24-25H,8-11H2,1-4H3/t17?,18?,19-,20+
• InChIKey: ZMONXTLCRZNSKN-KHSMEXAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(4-bromo-2-hydroxyphenyl)-5,7-bis(propan-2-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol
• IUPAC Traditional name: (5s,7s)-2-(4-bromo-2-hydroxyphenyl)-5,7-diisopropyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol

Database IDs

• PubChem SID: 164245077
• PubChem CID: 1427538

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 7.4331136
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3806438
• LogD (pH = 7.4): 3.6044986
• Log P: 3.735614
• Molar Refractivity: 103.53 cm^3
• Polarizability: 40.904106 Å^3
• Polar Surface Area: 46.94 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds