(1R,5R)-6-(1-benzofuran-5-ylmethyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 837725
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc2c(occ2)cc1
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C22H23N3O2/c26-22(20-3-1-2-9-23-20)25-14-17-4-6-19(15-25)24(13-17)12-16-5-7-21-18(11-16)8-10-27-21/h1-3,5,7-11,17,19H,4,6,12-15H2/t17-,19-/m1/s1
• InChIKey: SVLYTKTZSRFJJZ-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(1-benzofuran-5-ylmethyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(1-benzofuran-5-ylmethyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(1-benzofuran-5-ylmethyl)-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3714038
• LogD (pH = 7.4): 2.1211777
• Log P: 2.7402184
• Molar Refractivity: 103.7261 cm^3
• Polarizability: 41.045795 Å^3
• Polar Surface Area: 49.58 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: 2.2
• LOG S: -3.71
• Polar Surface Area: 49.58 Å^2
• Rotatable Bonds: 3