(1R,5R)-6-benzyl-3-(cyclopropanesulfonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 768518
• Molecular Formular: C17H24N2O2S
• Molecular Mass: 320.44966
• Monoisotopic Mass: 320.15584902
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1)C1CC1
• Canonical SMILES: O=S(=O)(N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1)C1CC1
• InChI: InChI=1S/C17H24N2O2S/c20-22(21,17-8-9-17)19-12-15-6-7-16(13-19)18(11-15)10-14-4-2-1-3-5-14/h1-5,15-17H,6-13H2/t15-,16-/m1/s1
• InChIKey: DNDQKSIXFLYKRM-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-benzyl-3-(cyclopropanesulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-benzyl-3-(cyclopropanesulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-benzyl-3-(cyclopropylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.56
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0
• Log P: 2.38

JChem

• Molar Refractivity: 87.8032 cm^3
• Polarizability: 35.23127 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.46363938
• LogD (pH = 7.4): 1.2695655
• Log P: 1.8237244