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

• ChemBase ID: 734037
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(OC)ccc1)N1CCC2CC1)C(=O)c1ncc(nc1)C
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C22H26N4O2/c1-14-11-24-19(12-23-14)22(27)26-13-18(16-4-3-5-17(10-16)28-2)21-20(26)15-6-8-25(21)9-7-15/h3-5,10-12,15,18,20-21H,6-9,13H2,1-2H3/t18-,20+,21+/m0/s1
• InChIKey: QVFNWOKMQQMSMJ-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.074417
• LogD (pH = 7.4): 0.63827467
• Log P: 1.132421
• Molar Refractivity: 106.347 cm^3
• Polarizability: 41.167194 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: 1.78
• LOG S: -3.48
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3