(1S,5R)-6-(morpholine-4-sulfonyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 385340
• Molecular Formular: C15H23N5O3S
• Molecular Mass: 353.43982
• Monoisotopic Mass: 353.15216062
• SMILES: S(=O)(=O)(N1[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2)N1CCOCC1
• Canonical SMILES: O=S(=O)(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)N1CCOCC1
• InChI: InChI=1S/C15H23N5O3S/c21-24(22,19-5-7-23-8-6-19)20-11-13-1-2-14(20)12-18(10-13)15-9-16-3-4-17-15/h3-4,9,13-14H,1-2,5-8,10-12H2/t13-,14+/m0/s1
• InChIKey: ZYOJQODQKBBGBP-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-(morpholine-4-sulfonyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(morpholine-4-sulfonyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-(4-morpholinylsulfonyl)-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.84777063
• LogD (pH = 7.4): -0.84766287
• Log P: -0.8476615
• Molar Refractivity: 89.8726 cm^3
• Polarizability: 35.355495 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.64
• LOG S: -1.69
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 1