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

• ChemBase ID: 194538
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: c1(C2N3C[C@]4(C(=O)[C@@](C3)(CN2C4)CCC)C)c([nH]c2c1cccc2)C
• Canonical SMILES: CCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1c(C)[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H27N3O/c1-4-9-21-12-23-10-20(3,19(21)25)11-24(13-21)18(23)17-14(2)22-16-8-6-5-7-15(16)17/h5-8,18,22H,4,9-13H2,1-3H3/t18?,20-,21+
• InChIKey: OFJNLXUFXBWJNB-VCSGRIEYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250448
• PubChem CID: 906847

CALCULATED PROPERTIES

• Acid pKa: 15.948961
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6704504
• LogD (pH = 7.4): 3.9799926
• Log P: 4.1032023
• Molar Refractivity: 100.4488 cm^3
• Polarizability: 40.37187 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds