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

• ChemBase ID: 539495
• Molecular Formular: C16H22ClN3O3S
• Molecular Mass: 371.88218
• Monoisotopic Mass: 371.10704026
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3c(Cl)cccc3)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Clc1ccccc1C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H22ClN3O3S/c1-18(2)24(22,23)19-9-12-7-8-13(11-19)20(10-12)16(21)14-5-3-4-6-15(14)17/h3-6,12-13H,7-11H2,1-2H3/t12-,13+/m0/s1
• InChIKey: WPINGTBGRNXICO-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0057181
• LogD (pH = 7.4): 1.0057195
• Log P: 1.0057195
• Molar Refractivity: 94.0464 cm^3
• Polarizability: 37.067356 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.48
• LOG S: -2.32
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 1