(1S,5R)-6-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 763087
• Molecular Formular: C16H26N4O3S
• Molecular Mass: 354.46764
• Monoisotopic Mass: 354.17256171
• SMILES: S(=O)(=O)(c1cn(nc1)C)N1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: Cn1ncc(c1)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C16H26N4O3S/c1-18-12-16(8-17-18)24(21,22)20-10-13-2-3-15(20)11-19(9-13)14-4-6-23-7-5-14/h8,12-15H,2-7,9-11H2,1H3/t13-,15+/m0/s1
• InChIKey: MWFLPSWZKFQBQB-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-(1-methylpyrazol-4-ylsulfonyl)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.0316296
• LogD (pH = 7.4): -1.2781897
• Log P: -0.1671194
• Molar Refractivity: 103.2597 cm^3
• Polarizability: 36.365826 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.46
• LOG S: -2.88
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 2