(1S,5R)-3-(5-bromo-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one

• ChemBase ID: 181605
• Molecular Formular: C17H20BrN3O3
• Molecular Mass: 394.263
• Monoisotopic Mass: 393.06880352
• SMILES: C1(c2c(NC1=O)ccc(c2)Br)(N1C[C@@]2(C(=O)[C@](C1)(CNC2)C)C)O
• Canonical SMILES: O=C1Nc2c(C1(O)N1C[C@]3(C)CNC[C@](C1)(C3=O)C)cc(cc2)Br
• InChI: InChI=1S/C17H20BrN3O3/c1-15-6-19-7-16(2,13(15)22)9-21(8-15)17(24)11-5-10(18)3-4-12(11)20-14(17)23/h3-5,19,24H,6-9H2,1-2H3,(H,20,23)/t15-,16+,17?
• InChIKey: WQKHMRDEDLDTLX-SJPCQFCGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(5-bromo-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one
• IUPAC Traditional name: (1S,5R)-3-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonan-9-one

Database IDs

• PubChem SID: 164237515
• PubChem CID: 16395244

CALCULATED PROPERTIES

• Acid pKa: 10.410933
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.94344604
• LogD (pH = 7.4): -0.06633022
• Log P: 1.8794109
• Molar Refractivity: 94.1617 cm^3
• Polarizability: 36.174244 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds