3-{[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}benzonitrile

• ChemBase ID: 660223
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)CCOC)c1cc(C#N)ccc1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)c1cccc(c1)C#N
• InChI: InChI=1S/C17H23N3O3S/c1-23-8-7-19-11-15-5-6-16(19)13-20(12-15)24(21,22)17-4-2-3-14(9-17)10-18/h2-4,9,15-16H,5-8,11-13H2,1H3/t15-,16-/m1/s1
• InChIKey: JLSSMCMZSOPVQL-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}benzonitrile
• IUPAC Traditional name: 3-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-ylsulfonyl]benzonitrile
• Synonyms: 3-{[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]sulfonyl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.65371794
• LogD (pH = 7.4): 0.94580114
• Log P: 1.2529551
• Molar Refractivity: 92.6459 cm^3
• Polarizability: 36.62627 Å^3
• Polar Surface Area: 73.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.94
• LOG S: -2.66
• Polar Surface Area: 73.64 Å^2
• Rotatable Bonds: 4