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

• ChemBase ID: 199761
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: c1(C2N3C[C@]4(C(=O)[C@@](C3)(CN2C4)CCCC)C)c[nH]c2c1cccc2
• Canonical SMILES: CCCC[C@]12CN3C[C@@](C2=O)(CN(C1)C3c1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C21H27N3O/c1-3-4-9-21-13-23-11-20(2,19(21)25)12-24(14-21)18(23)16-10-22-17-8-6-5-7-15(16)17/h5-8,10,18,22H,3-4,9,11-14H2,1-2H3/t18?,20-,21+
• InChIKey: SZRSIATVIOGPPD-VCSGRIEYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255671
• PubChem CID: 1756130

CALCULATED PROPERTIES

• Acid pKa: 15.722752
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1857007
• LogD (pH = 7.4): 4.2799006
• Log P: 4.3482094
• Molar Refractivity: 99.9001 cm^3
• Polarizability: 40.454025 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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