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

• ChemBase ID: 543429
• 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)Cc1ncccc1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1
• InChI: InChI=1S/C23H27FN4/c1-16-21-10-18(24)6-8-22(21)26-23(16)15-28-12-17-5-7-20(28)14-27(11-17)13-19-4-2-3-9-25-19/h2-4,6,8-10,17,20,26H,5,7,11-15H2,1H3/t17-,20+/m0/s1
• InChIKey: MSRYTCYFFGPZOC-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.810587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0356041
• LogD (pH = 7.4): 2.9389584
• Log P: 3.5950074
• Molar Refractivity: 110.6273 cm^3
• Polarizability: 43.827328 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