(2R,3R,6R)-5-(2,3-dihydro-1-benzofuran-7-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 396507
• Molecular Formular: C24H26N2O2
• Molecular Mass: 374.47544
• Monoisotopic Mass: 374.19942808
• SMILES: N1(C(=O)c2c3OCCc3ccc2)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: O=C(c1cccc2c1OCC2)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C24H26N2O2/c27-24(19-8-4-7-18-11-14-28-23(18)19)26-15-20(16-5-2-1-3-6-16)22-21(26)17-9-12-25(22)13-10-17/h1-8,17,20-22H,9-15H2/t20-,21+,22+/m0/s1
• InChIKey: KDSPQYFLMBELKJ-BHDDXSALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-(2,3-dihydro-1-benzofuran-7-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-(2,3-dihydro-1-benzofuran-7-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-(2,3-dihydro-1-benzofuran-7-ylcarbonyl)-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.44420815
• LogD (pH = 7.4): 2.2183173
• Log P: 3.0904338
• Molar Refractivity: 109.7509 cm^3
• Polarizability: 42.224827 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.25
• LOG S: -4.71
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 2