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

• ChemBase ID: 213441
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: c1(c(n(c2c1cccc2)C)C)C1N2C[C@@]3(C(=O)[C@@](CN1C3)(C2)CC)C
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1c2ccccc2n(c1C)C)C
• InChI: InChI=1S/C21H27N3O/c1-5-21-12-23-10-20(3,19(21)25)11-24(13-21)18(23)17-14(2)22(4)16-9-7-6-8-15(16)17/h6-9,18H,5,10-13H2,1-4H3/t18?,20-,21+
• InChIKey: UIPZHQOSLCLPTG-VCSGRIEYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269351
• PubChem CID: 4967328

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4626904
• LogD (pH = 7.4): 3.7624283
• Log P: 3.8823094
• Molar Refractivity: 100.7445 cm^3
• Polarizability: 40.288197 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds