(1S,5R)-3-benzyl-6-(morpholine-4-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 603297
• Molecular Formular: C18H27N3O3S
• Molecular Mass: 365.49028
• Monoisotopic Mass: 365.17731274
• SMILES: S(=O)(=O)(N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1)N1CCOCC1
• Canonical SMILES: O=S(=O)(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1)N1CCOCC1
• InChI: InChI=1S/C18H27N3O3S/c22-25(23,20-8-10-24-11-9-20)21-14-17-6-7-18(21)15-19(13-17)12-16-4-2-1-3-5-16/h1-5,17-18H,6-15H2/t17-,18+/m0/s1
• InChIKey: NAHQJVJSEQBXEJ-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-benzyl-6-(morpholine-4-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-benzyl-6-(morpholine-4-sulfonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-benzyl-6-(4-morpholinylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4651275
• LogD (pH = 7.4): 0.26906645
• Log P: 0.82657874
• Molar Refractivity: 97.987 cm^3
• Polarizability: 39.30088 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.04
• LOG S: -2.13
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2