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

• ChemBase ID: 861772
• Molecular Formular: C21H23N3O
• Molecular Mass: 333.42682
• Monoisotopic Mass: 333.18411237
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)c1ncccc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)c1ccccn1
• InChI: InChI=1S/C21H23N3O/c25-21(18-8-4-5-11-22-18)24-14-17(15-6-2-1-3-7-15)20-19(24)16-9-12-23(20)13-10-16/h1-8,11,16-17,19-20H,9-10,12-14H2/t17-,19+,20+/m0/s1
• InChIKey: HSNCBBCZEOGNNA-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.20833182
• LogD (pH = 7.4): 1.564817
• Log P: 2.3763945
• Molar Refractivity: 97.4492 cm^3
• Polarizability: 37.78126 Å^3
• Polar Surface Area: 36.44 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: 2.08
• LOG S: -3.41
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2