2-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-diethylacetamide

• ChemBase ID: 709322
• Molecular Formular: C22H33N3O
• Molecular Mass: 355.51692
• Monoisotopic Mass: 355.26236269
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@@H]2N(CC(=O)N(CC)CC)C[C@H](C1)CC2
• Canonical SMILES: CCN(C(=O)CN1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)CC
• InChI: InChI=1S/C22H33N3O/c1-3-23(4-2)22(26)16-25-14-17-9-10-20(25)15-24(13-17)21-11-18-7-5-6-8-19(18)12-21/h5-8,17,20-21H,3-4,9-16H2,1-2H3/t17-,20+/m0/s1
• InChIKey: MULMWVXBGLXVNR-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-diethylacetamide
• IUPAC Traditional name: 2-[(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-diethylacetamide
• Synonyms: 2-[(1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]-N,N-diethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9330722
• LogD (pH = 7.4): 0.28917396
• Log P: 2.5521739
• Molar Refractivity: 107.4044 cm^3
• Polarizability: 41.72772 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.29
• LOG S: -4.6
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5