2-(2H-1,2,3-benzotriazol-2-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase ID: 365572
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1[C@H]2CN(S(=O)(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C16H21N5O3S/c1-25(23,24)19-8-12-6-7-13(10-19)20(9-12)16(22)11-21-17-14-4-2-3-5-15(14)18-21/h2-5,12-13H,6-11H2,1H3/t12-,13+/m0/s1
• InChIKey: SGDGKXBCRYHBQI-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,2,3-benzotriazol-2-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 2-(1,2,3-benzotriazol-2-yl)-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: 2-{2-[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethyl}-2H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.2558855
• LogD (pH = 7.4): -0.25588512
• Log P: -0.25588512
• Molar Refractivity: 103.0401 cm^3
• Polarizability: 37.276585 Å^3
• Polar Surface Area: 88.4 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: 1.69
• LOG S: -3.29
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 2