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

• ChemBase ID: 712595
• Molecular Formular: C14H25N5O3S2
• Molecular Mass: 375.51
• Monoisotopic Mass: 375.13988169
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3nc(no3)CSC)C[C@H](C1)CC2)N(C)C
• Canonical SMILES: CSCc1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H25N5O3S2/c1-17(2)24(20,21)19-7-11-4-5-12(8-19)18(6-11)9-14-15-13(10-23-3)16-22-14/h11-12H,4-10H2,1-3H3/t11-,12-/m1/s1
• InChIKey: CAHDFUIEDXRUSZ-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.11845799
• LogD (pH = 7.4): 0.2431912
• Log P: 0.2504497
• Molar Refractivity: 95.9602 cm^3
• Polarizability: 37.586918 Å^3
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.23
• LOG S: -2.04
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 4