(1R,6S)-9-methyl-3-(pyridine-3-sulfonyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 525611
• Molecular Formular: C13H19N3O2S
• Molecular Mass: 281.37386
• Monoisotopic Mass: 281.11979786
• SMILES: S(=O)(=O)(N1C[C@@H]2N([C@H](CC1)CC2)C)c1cnccc1
• Canonical SMILES: CN1[C@H]2CC[C@@H]1CN(CC2)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C13H19N3O2S/c1-15-11-4-5-12(15)10-16(8-6-11)19(17,18)13-3-2-7-14-9-13/h2-3,7,9,11-12H,4-6,8,10H2,1H3/t11-,12+/m0/s1
• InChIKey: DISLKPIWNXFPFL-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,6S)-9-methyl-3-(pyridine-3-sulfonyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1R,6S)-9-methyl-3-(pyridine-3-sulfonyl)-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1R*,6S*)-9-methyl-3-(pyridin-3-ylsulfonyl)-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.0126472
• LogD (pH = 7.4): -0.28743076
• Log P: 0.24136722
• Molar Refractivity: 73.6493 cm^3
• Polarizability: 29.521196 Å^3
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.17
• LOG S: -1.24
• Polar Surface Area: 53.51 Å^2
• Rotatable Bonds: 1