(1S,5R)-6-[2-(benzenesulfonyl)ethyl]-3-benzyl-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 866114
• Molecular Formular: C22H28N2O2S
• Molecular Mass: 384.53492
• Monoisotopic Mass: 384.18714915
• SMILES: S(=O)(=O)(CCN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)CCN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C22H28N2O2S/c25-27(26,22-9-5-2-6-10-22)14-13-24-17-20-11-12-21(24)18-23(16-20)15-19-7-3-1-4-8-19/h1-10,20-21H,11-18H2/t20-,21+/m0/s1
• InChIKey: YWIPCFCJKNBSOU-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[2-(benzenesulfonyl)ethyl]-3-benzyl-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[2-(benzenesulfonyl)ethyl]-3-benzyl-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-benzyl-6-[2-(phenylsulfonyl)ethyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.204979
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.89784104
• LogD (pH = 7.4): 2.6186852
• Log P: 3.126067
• Molar Refractivity: 110.0682 cm^3
• Polarizability: 44.079247 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.91
• LOG S: -3.48
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 6