(5s,7s)-2-(1-ethyl-1H-indol-3-yl)-5,7-bis(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 212996
• Molecular Formular: C24H33N3O
• Molecular Mass: 379.53832
• Monoisotopic Mass: 379.26236269
• SMILES: [C@@]12(C(=O)[C@@]3(CN(C(c4cn(c5c4cccc5)CC)N(C3)C2)C1)C(C)C)C(C)C
• Canonical SMILES: CCn1cc(c2c1cccc2)C1N2C[C@]3(CN1C[C@@](C2)(C3=O)C(C)C)C(C)C
• InChI: InChI=1S/C24H33N3O/c1-6-25-11-19(18-9-7-8-10-20(18)25)21-26-12-23(16(2)3)13-27(21)15-24(14-26,17(4)5)22(23)28/h7-11,16-17,21H,6,12-15H2,1-5H3/t21?,23-,24+
• InChIKey: WPCZCTZDFANMQP-DIMPSALBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5s,7s)-2-(1-ethyl-1H-indol-3-yl)-5,7-bis(propan-2-yl)-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: (1r,5S,7R)-2-(1-ethylindol-3-yl)-5,7-diisopropyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164268906
• PubChem CID: 4966364

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3449306
• LogD (pH = 7.4): 4.844477
• Log P: 5.058163
• Molar Refractivity: 114.0416 cm^3
• Polarizability: 45.909264 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds