3-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole

• ChemBase ID: 410183
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(C(=O)N2[C@H]3CN(Cc4c(nc[nH]4)C)C[C@@H](C2)CC3)n[nH]c2c1cccc2
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H24N6O/c1-13-18(22-12-21-13)11-25-8-14-6-7-15(10-25)26(9-14)20(27)19-16-4-2-3-5-17(16)23-24-19/h2-5,12,14-15H,6-11H2,1H3,(H,21,22)(H,23,24)/t14-,15+/m0/s1
• InChIKey: PCTZJUIOALDRJZ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,5R)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole
• IUPAC Traditional name: 3-[(1S,5R)-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-indazole
• Synonyms: 3-({(1S*,5R*)-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]non-6-yl}carbonyl)-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.193714
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0421591
• LogD (pH = 7.4): 0.67817515
• Log P: 1.0547305
• Molar Refractivity: 104.4808 cm^3
• Polarizability: 40.4578 Å^3
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.11
• LOG S: -3.26
• Polar Surface Area: 80.91 Å^2
• Rotatable Bonds: 3