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

• ChemBase ID: 222300
• Molecular Formular: C18H20BrN3O
• Molecular Mass: 374.2749
• Monoisotopic Mass: 373.07897428
• SMILES: c1(C2N3C[C@@]4(C(=O)[C@](C3)(CN2C4)C)C)c[nH]c2c1ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)[nH]cc2C1N2C[C@]3(CN1C[C@@](C2)(C3=O)C)C
• InChI: InChI=1S/C18H20BrN3O/c1-17-7-21-9-18(2,16(17)23)10-22(8-17)15(21)13-6-20-14-5-11(19)3-4-12(13)14/h3-6,15,20H,7-10H2,1-2H3/t15?,17-,18+
• InChIKey: OBYMJDQFRXLDAJ-ZNXRZULTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278210
• PubChem CID: 39377913

CALCULATED PROPERTIES

• Acid pKa: 15.449405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.837818
• LogD (pH = 7.4): 3.742482
• Log P: 3.783256
• Molar Refractivity: 93.7199 cm^3
• Polarizability: 37.5532 Å^3
• Polar Surface Area: 39.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds