(2R,3R,6R)-3-phenyl-5-[3-(pyridin-3-yl)propyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 483352
• Molecular Formular: C23H29N3
• Molecular Mass: 347.49646
• Monoisotopic Mass: 347.23614794
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)CCCc1cnccc1
• Canonical SMILES: c1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)CCCc1cccnc1
• InChI: InChI=1S/C23H29N3/c1-2-8-19(9-3-1)21-17-26(13-5-7-18-6-4-12-24-16-18)22-20-10-14-25(15-11-20)23(21)22/h1-4,6,8-9,12,16,20-23H,5,7,10-11,13-15,17H2/t21-,22+,23+/m0/s1
• InChIKey: FIKQCVWSROEHED-YTFSRNRJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7260791
• LogD (pH = 7.4): 0.39714327
• Log P: 3.3671784
• Molar Refractivity: 106.8481 cm^3
• Polarizability: 41.890137 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.19
• LOG S: -2.15
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 5