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

• ChemBase ID: 795171
• Molecular Formular: C14H25N5O2S2
• Molecular Mass: 359.5106
• Monoisotopic Mass: 359.14496707
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3nc(sc3)NC)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CNc1scc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H25N5O2S2/c1-15-14-16-12(10-22-14)8-18-6-11-4-5-13(18)9-19(7-11)23(20,21)17(2)3/h10-11,13H,4-9H2,1-3H3,(H,15,16)/t11-,13-/m1/s1
• InChIKey: ROBKCAHGNVQJSP-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.687517
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.852755
• LogD (pH = 7.4): -0.085415676
• Log P: -0.057628006
• Molar Refractivity: 93.2658 cm^3
• Polarizability: 36.459644 Å^3
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.9
• LOG S: -1.35
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 3