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

• ChemBase ID: 211541
• Molecular Formular: C22H29N3O
• Molecular Mass: 351.48516
• Monoisotopic Mass: 351.23106256
• SMILES: c1(C2N3C[C@@]4(C(=O)[C@](C3)(CN2C4)CC)CC)cn(c2c1cccc2)CC
• Canonical SMILES: CCn1cc(c2c1cccc2)C1N2C[C@]3(CN1C[C@@](C2)(C3=O)CC)CC
• InChI: InChI=1S/C22H29N3O/c1-4-21-12-24-14-22(5-2,20(21)26)15-25(13-21)19(24)17-11-23(6-3)18-10-8-7-9-16(17)18/h7-11,19H,4-6,12-15H2,1-3H3/t19?,21-,22+
• InChIKey: BIXZCGDSKGXFLQ-XDNSSPFJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267451
• PubChem CID: 1508328

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1554582
• LogD (pH = 7.4): 4.385323
• Log P: 4.4841247
• Molar Refractivity: 104.9444 cm^3
• Polarizability: 42.21641 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds