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

• ChemBase ID: 196406
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: c1(C2N3C[C@]4(C(=O)[C@@](C3)(CN2C4)CCC)C)cn(c2c1cccc2)C
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1cn(c2c1cccc2)C)C
• InChI: InChI=1S/C21H27N3O/c1-4-9-21-13-23-11-20(2,19(21)25)12-24(14-21)18(23)16-10-22(3)17-8-6-5-7-15(16)17/h5-8,10,18H,4,9,11-14H2,1-3H3/t18?,20-,21+
• InChIKey: LZFOJDFHDUQOKQ-VCSGRIEYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252316
• PubChem CID: 907328

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.876549
• LogD (pH = 7.4): 4.04399
• Log P: 4.127317
• Molar Refractivity: 100.1958 cm^3
• Polarizability: 40.37022 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds