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

• ChemBase ID: 454540
• Molecular Formular: C23H24N2O2
• Molecular Mass: 360.44886
• Monoisotopic Mass: 360.18377802
• SMILES: N1(C(=O)c2cc3c(occ3)cc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)cco2)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C23H24N2O2/c26-23(20-7-9-22-19(12-20)10-11-27-22)25-15-18-6-8-21(16-25)24(14-18)13-17-4-2-1-3-5-17/h1-5,7,9-12,18,21H,6,8,13-16H2/t18-,21-/m1/s1
• InChIKey: JZXRMLCZXAZFSJ-WIYYLYMNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7885573
• LogD (pH = 7.4): 2.554543
• Log P: 3.5720406
• Molar Refractivity: 106.255 cm^3
• Polarizability: 41.960983 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.08
• LOG S: -4.46
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 3