(1S,5R)-6-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 749756
• Molecular Formular: C23H27FN4
• Molecular Mass: 378.4856832
• Monoisotopic Mass: 378.2219751
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1[C@H]2CN(C[C@@H](C1)CC2)Cc1ccncc1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccncc1
• InChI: InChI=1S/C23H27FN4/c1-16-21-10-19(24)3-5-22(21)26-23(16)15-28-13-18-2-4-20(28)14-27(12-18)11-17-6-8-25-9-7-17/h3,5-10,18,20,26H,2,4,11-15H2,1H3/t18-,20+/m0/s1
• InChIKey: TWCIGBMYJFWXGY-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-6-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-3-(pyridin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-6-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-3-(4-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.810587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5874281
• LogD (pH = 7.4): 2.5540545
• Log P: 3.5135355
• Molar Refractivity: 111.1495 cm^3
• Polarizability: 43.826206 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.6
• LOG S: -1.87
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4