(5s,7s)-2-(5-methoxy-1H-indol-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-ol

• ChemBase ID: 222196
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(C2N3C[C@@]4(C([C@](C3)(CN2C4)C)O)C)c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(c[nH]2)C1N2C[C@]3(CN1C[C@@](C2)(C3O)C)C
• InChI: InChI=1S/C19H25N3O2/c1-18-8-21-10-19(2,17(18)23)11-22(9-18)16(21)14-7-20-15-5-4-12(24-3)6-13(14)15/h4-7,16-17,20,23H,8-11H2,1-3H3/t16?,17?,18-,19+
• InChIKey: KTFQZMFDTUGDMS-YHFFBGSDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(5-methoxy-1H-indol-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol
• IUPAC Traditional name: (1s,5S,7R)-2-(5-methoxy-1H-indol-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-ol

Database IDs

• PubChem SID: 164278106
• PubChem CID: 34085031

CALCULATED PROPERTIES

• Acid pKa: 14.164009
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2476249
• LogD (pH = 7.4): 1.9164965
• Log P: 1.9372776
• Molar Refractivity: 93.1768 cm^3
• Polarizability: 37.958027 Å^3
• Polar Surface Area: 51.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds