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

• ChemBase ID: 189054
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: c1(C2N3C[C@@]4(C(=O)[C@](C3)(CN2C4)CC)CC)cn(c2c1cccc2)C
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1cn(c2c1cccc2)C)CC
• InChI: InChI=1S/C21H27N3O/c1-4-20-11-23-13-21(5-2,19(20)25)14-24(12-20)18(23)16-10-22(3)17-9-7-6-8-15(16)17/h6-10,18H,4-5,11-14H2,1-3H3/t18?,20-,21+
• InChIKey: INVWHMYQVAUNQB-VCSGRIEYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244964
• PubChem CID: 904711

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.723329
• LogD (pH = 7.4): 4.0112915
• 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

• Classification: Derivatives & analogs of Natural Compounds