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

• ChemBase ID: 578661
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(occ3)C)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)C(=O)c1ccoc1C
• InChI: InChI=1S/C19H21N3O3/c1-13-17(7-9-25-13)19(24)21-10-14-5-6-16(12-21)22(18(14)23)11-15-4-2-3-8-20-15/h2-4,7-9,14,16H,5-6,10-12H2,1H3/t14-,16+/m0/s1
• InChIKey: KGYUEDFJYRHERB-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(2-methylfuran-3-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(2-methylfuran-3-carbonyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(2-methyl-3-furoyl)-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): 0.93931466
• LogD (pH = 7.4): 0.95676005
• Log P: 0.95698744
• Molar Refractivity: 92.0711 cm^3
• Polarizability: 35.003212 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: 0.62
• LOG S: -0.9
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 3