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

• ChemBase ID: 590157
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: n1(nc2c(c1)cccc2)CC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C22H25N5O/c28-22(16-26-13-18-5-1-2-7-21(18)24-26)27-12-17-8-9-20(27)15-25(11-17)14-19-6-3-4-10-23-19/h1-7,10,13,17,20H,8-9,11-12,14-16H2/t17-,20+/m0/s1
• InChIKey: CWHNZJURZPPHDP-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-indazol-2-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 2-(indazol-2-yl)-1-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: 2-{2-oxo-2-[(1S*,5R*)-3-(pyridin-2-ylmethyl)-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): 0.31323323
• LogD (pH = 7.4): 1.7300076
• Log P: 1.9003041
• Molar Refractivity: 118.5448 cm^3
• Polarizability: 43.04766 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.15
• LOG S: -2.47
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4