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

• ChemBase ID: 208471
• Molecular Formular: C21H29N3O
• Molecular Mass: 339.47446
• Monoisotopic Mass: 339.23106256
• SMILES: c1(C2N3C[C@]4(C([C@](CN2C4)(C3)CC)O)CC)c([nH]c2c1cccc2)C
• Canonical SMILES: CC[C@]12CN3C[C@@](C2O)(CN(C1)C3c1c(C)[nH]c2c1cccc2)CC
• InChI: InChI=1S/C21H29N3O/c1-4-20-10-23-12-21(5-2,19(20)25)13-24(11-20)18(23)17-14(3)22-16-9-7-6-8-15(16)17/h6-9,18-19,22,25H,4-5,10-13H2,1-3H3/t18?,19?,20-,21+
• InChIKey: WGIUXBYHAPGFGT-ZAYGCWILSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264381
• PubChem CID: 1783959

CALCULATED PROPERTIES

• Acid pKa: 14.14675
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6386628
• LogD (pH = 7.4): 3.028813
• Log P: 3.1836476
• Molar Refractivity: 101.0653 cm^3
• Polarizability: 40.923008 Å^3
• Polar Surface Area: 42.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds