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

• ChemBase ID: 211146
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: c1(C2N3C[C@@]4(C(=O)[C@](C3)(CN2C4)CC)C)c[nH]c2c1cccc2
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C19H23N3O/c1-3-19-11-21-9-18(2,17(19)23)10-22(12-19)16(21)14-8-20-15-7-5-4-6-13(14)15/h4-8,16,20H,3,9-12H2,1-2H3/t16?,18-,19+
• InChIKey: ITHZDXOIQCRPTA-JLYLLQBASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267056
• PubChem CID: 4837684

CALCULATED PROPERTIES

• Acid pKa: 15.722752
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2352226
• LogD (pH = 7.4): 3.380559
• Log P: 3.459072
• Molar Refractivity: 90.6981 cm^3
• Polarizability: 36.761375 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (3:2)
• Classification: Derivatives & analogs of Natural Compounds