4-chloro-3-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1-methyl-1H-indazole

• ChemBase ID: 603487
• Molecular Formular: C17H23ClN4O2S
• Molecular Mass: 382.90812
• Monoisotopic Mass: 382.12302468
• SMILES: S(=O)(=O)(N1C[C@@H]2N(Cc3nn(c4c3c(Cl)ccc4)C)C[C@H](C1)CC2)C
• Canonical SMILES: Clc1cccc2c1c(CN1C[C@H]3CC[C@@H]1CN(C3)S(=O)(=O)C)nn2C
• InChI: InChI=1S/C17H23ClN4O2S/c1-20-16-5-3-4-14(18)17(16)15(19-20)11-21-8-12-6-7-13(21)10-22(9-12)25(2,23)24/h3-5,12-13H,6-11H2,1-2H3/t12-,13-/m1/s1
• InChIKey: PSBYPXFNUXPKOO-CHWSQXEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1-methyl-1H-indazole
• IUPAC Traditional name: 4-chloro-3-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1-methylindazole
• Synonyms: 4-chloro-1-methyl-3-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-1H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.22353183
• LogD (pH = 7.4): 1.1434004
• Log P: 1.186036
• Molar Refractivity: 109.8581 cm^3
• Polarizability: 40.24018 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.32
• LOG S: -2.96
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 2