(1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(thiophene-2-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 769181
• Molecular Formular: C17H23N3O3S2
• Molecular Mass: 381.51282
• Monoisotopic Mass: 381.11808361
• SMILES: S(=O)(=O)(N1[C@H]2CN(Cc3c(onc3C)C)C[C@@H](C1)CC2)c1sccc1
• Canonical SMILES: Cc1onc(c1CN1C[C@@H]2CC[C@H](C1)N(C2)S(=O)(=O)c1cccs1)C
• InChI: InChI=1S/C17H23N3O3S2/c1-12-16(13(2)23-18-12)11-19-8-14-5-6-15(10-19)20(9-14)25(21,22)17-4-3-7-24-17/h3-4,7,14-15H,5-6,8-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: NGGBCMKQOMTUQX-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(thiophene-2-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-[(dimethyl-1,2-oxazol-4-yl)methyl]-6-(thiophene-2-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-[(3,5-dimethylisoxazol-4-yl)methyl]-6-(2-thienylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3098813
• LogD (pH = 7.4): 1.6673514
• Log P: 1.8102224
• Molar Refractivity: 97.9423 cm^3
• Polarizability: 38.25531 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.14
• LOG S: -2.8
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3