2-(1H-indol-1-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase ID: 505075
• Molecular Formular: C18H23N3O3S
• Molecular Mass: 361.45852
• Monoisotopic Mass: 361.14601261
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cn3ccc4c3cccc4)C[C@H](C1)CC2)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)Cn1ccc2c1cccc2
• InChI: InChI=1S/C18H23N3O3S/c1-25(23,24)20-10-14-6-7-16(12-20)21(11-14)18(22)13-19-9-8-15-4-2-3-5-17(15)19/h2-5,8-9,14,16H,6-7,10-13H2,1H3/t14-,16+/m0/s1
• InChIKey: FSBDAVZEYKXBRQ-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-1-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 2-(indol-1-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: (1R*,5R*)-6-(1H-indol-1-ylacetyl)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.55321556
• LogD (pH = 7.4): 0.55321556
• Log P: 0.55321556
• Molar Refractivity: 95.4851 cm^3
• Polarizability: 39.00435 Å^3
• Polar Surface Area: 62.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.17
• LOG S: -3.69
• Polar Surface Area: 62.62 Å^2
• Rotatable Bonds: 2