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

• ChemBase ID: 556304
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)c1nccnc1C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1nccnc1C
• InChI: InChI=1S/C21H26N4O/c1-14-21(23-10-9-22-14)25-13-18(15-3-5-17(26-2)6-4-15)20-19(25)16-7-11-24(20)12-8-16/h3-6,9-10,16,18-20H,7-8,11-13H2,1-2H3/t18-,19+,20+/m0/s1
• InChIKey: HBDKXRKRBPVYEF-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.7948132
• LogD (pH = 7.4): 0.9388521
• Log P: 2.1510797
• Molar Refractivity: 102.5893 cm^3
• Polarizability: 39.38752 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.13
• LOG S: -3.42
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 3