(1S,5R)-3-(1-benzofuran-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 648336
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc4c(occ4)cc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C(c1ccc2c(c1)cco2)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C22H21N3O3/c26-21(16-5-7-20-15(11-16)8-10-28-20)24-12-17-4-6-19(14-24)25(22(17)27)13-18-3-1-2-9-23-18/h1-3,5,7-11,17,19H,4,6,12-14H2/t17-,19+/m0/s1
• InChIKey: ZCCPDQVTZDYOGE-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(1-benzofuran-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(1-benzofuran-5-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(1-benzofuran-5-ylcarbonyl)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7586311
• LogD (pH = 7.4): 1.7760766
• Log P: 1.776304
• Molar Refractivity: 103.2491 cm^3
• Polarizability: 40.712624 Å^3
• Polar Surface Area: 66.65 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: 0.81
• LOG S: -1.33
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3