2-(2H-indazol-2-yl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase ID: 848832
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C(=O)Cn3nc4c(c3)cccc4)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C22H23N5O2/c28-21(15-26-13-17-5-1-2-6-19(17)24-26)27-12-16-8-9-18(27)14-25(11-16)22(29)20-7-3-4-10-23-20/h1-7,10,13,16,18H,8-9,11-12,14-15H2/t16-,18+/m0/s1
• InChIKey: UXODGPOKULNVBO-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-indazol-2-yl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 2-(indazol-2-yl)-1-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: 2-{2-oxo-2-[(1S*,5R*)-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}-2H-indazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5612475
• LogD (pH = 7.4): 1.5612777
• Log P: 1.5612782
• Molar Refractivity: 119.0241 cm^3
• Polarizability: 42.503384 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.39
• LOG S: -3.23
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 3