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

• ChemBase ID: 504448
• Molecular Formular: C19H29N3O3S
• Molecular Mass: 379.51686
• Monoisotopic Mass: 379.1929628
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)Cc3c(ccc(c3)C)C)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: Cc1ccc(c(c1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C)C
• InChI: InChI=1S/C19H29N3O3S/c1-14-5-6-15(2)17(9-14)10-19(23)22-12-16-7-8-18(22)13-21(11-16)26(24,25)20(3)4/h5-6,9,16,18H,7-8,10-13H2,1-4H3/t16-,18+/m0/s1
• InChIKey: UCSDLJKZIRKWBB-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[2-(2,5-dimethylphenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• IUPAC Traditional name: (1R,5R)-6-[2-(2,5-dimethylphenyl)acetyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-sulfonamide
• Synonyms: (1R*,5R*)-6-[(2,5-dimethylphenyl)acetyl]-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): 1.4086814
• LogD (pH = 7.4): 1.408683
• Log P: 1.4086831
• Molar Refractivity: 103.3754 cm^3
• Polarizability: 40.710217 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.29
• LOG S: -3.07
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 2