(2R,3R,6R)-3-(4-methoxyphenyl)-5-(pyrazine-2-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 611885
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)c1nccnc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cnccn1
• InChI: InChI=1S/C21H24N4O2/c1-27-16-4-2-14(3-5-16)17-13-25(21(26)18-12-22-8-9-23-18)19-15-6-10-24(11-7-15)20(17)19/h2-5,8-9,12,15,17,19-20H,6-7,10-11,13H2,1H3/t17-,19+,20+/m0/s1
• InChIKey: XLCAIAMNKFTFLU-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3670286
• LogD (pH = 7.4): 0.38260716
• Log P: 1.0010508
• Molar Refractivity: 101.7555 cm^3
• Polarizability: 39.40283 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.32
• LOG S: -2.98
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3