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

• ChemBase ID: 761027
• Molecular Formular: C19H21N3O4
• Molecular Mass: 355.38774
• Monoisotopic Mass: 355.15320617
• SMILES: N1(C(=O)c2oc(cc2)OC)[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc(o1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1
• InChI: InChI=1S/C19H21N3O4/c1-25-17-8-7-16(26-17)19(24)22-11-13-5-6-14(22)12-21(10-13)18(23)15-4-2-3-9-20-15/h2-4,7-9,13-14H,5-6,10-12H2,1H3/t13-,14+/m0/s1
• InChIKey: MQLZFPYFEDQCSZ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9295415
• LogD (pH = 7.4): 0.92955685
• Log P: 0.929557
• Molar Refractivity: 93.3215 cm^3
• Polarizability: 35.59142 Å^3
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.05
• LOG S: -2.69
• Polar Surface Area: 75.88 Å^2
• Rotatable Bonds: 3