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

• ChemBase ID: 209888
• Molecular Formular: C18H25BrN2O2
• Molecular Mass: 381.3073
• Monoisotopic Mass: 380.10994005
• SMILES: [C@]12(C([C@]3(CN(C(N(C2)C3)c2c(ccc(c2)Br)O)C1)CC)O)CC
• Canonical SMILES: CC[C@]12CN3C[C@@](C2O)(CN(C1)C3c1cc(Br)ccc1O)CC
• InChI: InChI=1S/C18H25BrN2O2/c1-3-17-8-20-10-18(4-2,16(17)23)11-21(9-17)15(20)13-7-12(19)5-6-14(13)22/h5-7,15-16,22-23H,3-4,8-11H2,1-2H3/t15?,16?,17-,18+
• InChIKey: FQPJBYCNUFDVLA-OWCVQMPJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265798
• PubChem CID: 1788628

CALCULATED PROPERTIES

• Acid pKa: 7.6214924
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0060709
• LogD (pH = 7.4): 3.1341605
• Log P: 3.3505116
• Molar Refractivity: 94.4328 cm^3
• Polarizability: 37.242157 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds