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

• ChemBase ID: 182957
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: c1(C2N3C[C@@]4(C(=O)[C@](C3)(CN2C4)C)C)cn(c2c1cccc2)CC
• Canonical SMILES: CCn1cc(c2c1cccc2)C1N2C[C@@]3(CN1C[C@](C2)(C3=O)C)C
• InChI: InChI=1S/C20H25N3O/c1-4-21-9-15(14-7-5-6-8-16(14)21)17-22-10-19(2)11-23(17)13-20(3,12-22)18(19)24/h5-9,17H,4,10-13H2,1-3H3/t17?,19-,20+
• InChIKey: FYZDPCXQOMLROI-CTXDPNEZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238867
• PubChem CID: 826444

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.621361
• LogD (pH = 7.4): 3.5512898
• Log P: 3.5949874
• Molar Refractivity: 95.7424 cm^3
• Polarizability: 38.52378 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds