(2R,3R,6R)-3-phenyl-5-(quinoline-8-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 448446
• Molecular Formular: C25H25N3O
• Molecular Mass: 383.4855
• Monoisotopic Mass: 383.19976244
• SMILES: N1(C(=O)c2c3ncccc3ccc2)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: O=C(c1cccc2c1nccc2)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C25H25N3O/c29-25(20-10-4-8-18-9-5-13-26-22(18)20)28-16-21(17-6-2-1-3-7-17)24-23(28)19-11-14-27(24)15-12-19/h1-10,13,19,21,23-24H,11-12,14-16H2/t21-,23+,24+/m0/s1
• InChIKey: UVCZSWQJTHKLSI-QPTUXGOLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-phenyl-5-(quinoline-8-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-phenyl-5-(quinoline-8-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-phenyl-1-(quinolin-8-ylcarbonyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5831045
• LogD (pH = 7.4): 2.3502848
• Log P: 3.3658712
• Molar Refractivity: 113.8994 cm^3
• Polarizability: 45.342415 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: 2.07
• LOG S: -3.76
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 2