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

• ChemBase ID: 834606
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)c1nccnc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)c1cnccn1
• InChI: InChI=1S/C20H22N4O/c25-20(17-12-21-8-9-22-17)24-13-16(14-4-2-1-3-5-14)19-18(24)15-6-10-23(19)11-7-15/h1-5,8-9,12,15-16,18-19H,6-7,10-11,13H2/t16-,18+,19+/m0/s1
• InChIKey: LABDZGNAELFPQP-QXAKKESOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3396039
• LogD (pH = 7.4): 0.42781645
• Log P: 1.1587222
• Molar Refractivity: 95.2923 cm^3
• Polarizability: 36.88282 Å^3
• Polar Surface Area: 49.33 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0
• Log P: 1.4
• LOG S: -2.83
• Polar Surface Area: 49.33 Å^2