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

• ChemBase ID: 211980
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: c1(C2N3C[C@@]4(C(=O)[C@](C3)(CN2C4)CC)C)cn(c2c1cccc2)CC
• Canonical SMILES: CCn1cc(c2c1cccc2)C1N2C[C@@]3(CN1C[C@](C2)(C3=O)CC)C
• InChI: InChI=1S/C21H27N3O/c1-4-21-13-23-11-20(3,19(21)25)12-24(14-21)18(23)16-10-22(5-2)17-9-7-6-8-15(16)17/h6-10,18H,4-5,11-14H2,1-3H3/t18?,20-,21+
• InChIKey: BHXUJJSVJJBEQZ-VCSGRIEYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267890
• PubChem CID: 4839533

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8930376
• LogD (pH = 7.4): 3.973707
• Log P: 4.039556
• Molar Refractivity: 100.3434 cm^3
• Polarizability: 40.370064 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds