(1R,3s,6r,8S)-N-benzyl-4-azatricyclo[4.3.1.13,8]undecane-4-sulfonamide

• ChemBase ID: 495237
• Molecular Formular: C17H24N2O2S
• Molecular Mass: 320.44966
• Monoisotopic Mass: 320.15584902
• SMILES: S(=O)(=O)(N1[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3)NCc1ccccc1
• Canonical SMILES: O=S(=O)(N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)NCc1ccccc1
• InChI: InChI=1S/C17H24N2O2S/c20-22(21,18-11-13-4-2-1-3-5-13)19-12-16-7-14-6-15(8-16)10-17(19)9-14/h1-5,14-18H,6-12H2/t14-,15+,16+,17-
• InChIKey: BEBXSCQLRPNZAB-ZYGGUILKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3s,6r,8S)-N-benzyl-4-azatricyclo[4.3.1.1^3,^8]undecane-4-sulfonamide
• IUPAC Traditional name: (1R,3s,6r,8S)-N-benzyl-4-azatricyclo[4.3.1.1^3,^8]undecane-4-sulfonamide
• Synonyms: (1R*,3s,6r,8S*)-N-benzyl-4-azatricyclo[4.3.1.1~3,8~]undecane-4-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.581752
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.205217
• LogD (pH = 7.4): 2.204967
• Log P: 2.2052202
• Molar Refractivity: 87.1935 cm^3
• Polarizability: 35.231106 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.78
• LOG S: -3.91
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2