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

• ChemBase ID: 637193
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)C(=O)c1nccnc1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cnccn1
• InChI: InChI=1S/C21H24N4O2/c1-27-16-4-2-3-15(11-16)17-13-25(21(26)18-12-22-7-8-23-18)19-14-5-9-24(10-6-14)20(17)19/h2-4,7-8,11-12,14,17,19-20H,5-6,9-10,13H2,1H3/t17-,19-,20-/m1/s1
• InChIKey: QWLNGKBSXQSIJW-MISYRCLQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(3-methoxyphenyl)-5-(pyrazine-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(3-methoxyphenyl)-5-(pyrazine-2-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3S*,3aR*,7aR*)-3-(3-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): -1.1850353
• LogD (pH = 7.4): 0.52169865
• Log P: 1.0010508
• Molar Refractivity: 101.7555 cm^3
• Polarizability: 39.402855 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