(1R,5R)-6-[2-(3-hydroxyphenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase ID: 494834
• Molecular Formular: C17H25N3O4S
• Molecular Mass: 367.4631
• Monoisotopic Mass: 367.1565773
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cc3cc(O)ccc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H25N3O4S/c1-18(2)25(23,24)19-10-14-6-7-15(12-19)20(11-14)17(22)9-13-4-3-5-16(21)8-13/h3-5,8,14-15,21H,6-7,9-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: OEYDPQJEFSBOEO-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[2-(3-hydroxyphenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC Traditional name: (1R,5R)-6-[2-(3-hydroxyphenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• Synonyms: (1R*,5R*)-6-[(3-hydroxyphenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 1
• Log P: -0.36
• LOG S: -2.3
• Polar Surface Area: 81.16 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.43806
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.07822367
• LogD (pH = 7.4): 0.07433777
• Log P: 0.07827491
• Molar Refractivity: 95.2739 cm^3
• Polarizability: 37.818832 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 2