(1R,5R)-N,N-dimethyl-6-{[4-(propan-2-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

• ChemBase ID: 523089
• Molecular Formular: C19H31N3O2S
• Molecular Mass: 365.53334
• Monoisotopic Mass: 365.21369825
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(cc1)C(C)C)N(C)C
• Canonical SMILES: CC(c1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C19H31N3O2S/c1-15(2)18-8-5-16(6-9-18)11-21-12-17-7-10-19(21)14-22(13-17)25(23,24)20(3)4/h5-6,8-9,15,17,19H,7,10-14H2,1-4H3/t17-,19-/m1/s1
• InChIKey: PWRDQSJUTNJAOR-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-N,N-dimethyl-6-{[4-(propan-2-yl)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC Traditional name: (1R,5R)-6-[(4-isopropylphenyl)methyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• Synonyms: (1R*,5R*)-6-(4-isopropylbenzyl)-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.08
• LOG S: -2.63
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 0.057095375
• LogD (pH = 7.4): 1.7769028
• Log P: 2.2900884
• Molar Refractivity: 103.1033 cm^3
• Polarizability: 41.09072 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0