(1R,5R)-3-methanesulfonyl-6-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 512820
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: c1(C(=O)N2[C@H]3CN(S(=O)(=O)C)C[C@@H](C2)CC3)c2n(nc1)cccc2
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C16H20N4O3S/c1-24(22,23)18-9-12-5-6-13(11-18)19(10-12)16(21)14-8-17-20-7-3-2-4-15(14)20/h2-4,7-8,12-13H,5-6,9-11H2,1H3/t12-,13+/m0/s1
• InChIKey: BOVIQDXUHDPXPK-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-3-methanesulfonyl-6-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-3-methanesulfonyl-6-{pyrazolo[1,5-a]pyridine-3-carbonyl}-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: 3-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}pyrazolo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.059696313
• LogD (pH = 7.4): -0.059685837
• Log P: -0.059685703
• Molar Refractivity: 100.5934 cm^3
• Polarizability: 35.4184 Å^3
• Polar Surface Area: 74.99 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: 0.1
• LOG S: -3.14
• Polar Surface Area: 74.99 Å^2
• Rotatable Bonds: 1