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

• ChemBase ID: 189023
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: c1(C2N3C[C@@]4(C(=O)[C@](C3)(CN2C4)CC)CC)c([nH]c2c1cccc2)C
• Canonical SMILES: CC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1c(C)[nH]c2c1cccc2)CC
• InChI: InChI=1S/C21H27N3O/c1-4-20-10-23-12-21(5-2,19(20)25)13-24(11-20)18(23)17-14(3)22-16-9-7-6-8-15(16)17/h6-9,18,22H,4-5,10-13H2,1-3H3/t18?,20-,21+
• InChIKey: DFKNZLAJHUJXFN-VCSGRIEYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244933
• PubChem CID: 709900

CALCULATED PROPERTIES

• Acid pKa: 15.948961
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5129797
• LogD (pH = 7.4): 3.9338903
• 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

• Classification: Derivatives & analogs of Natural Compounds