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

• ChemBase ID: 494312
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1(C(=O)c2c(ncnc2)C)[C@H]2[C@@H]([C@@H](C1)c1cc(OC)ccc1)N1CCC2CC1
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cncnc1C
• InChI: InChI=1S/C22H26N4O2/c1-14-18(11-23-13-24-14)22(27)26-12-19(16-4-3-5-17(10-16)28-2)21-20(26)15-6-8-25(21)9-7-15/h3-5,10-11,13,15,19-21H,6-9,12H2,1-2H3/t19-,20+,21+/m0/s1
• InChIKey: FTFDFJPZBKNWBC-PWRODBHTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.96169794
• LogD (pH = 7.4): 0.75466645
• Log P: 1.2584052
• Molar Refractivity: 107.6971 cm^3
• Polarizability: 41.165165 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: 1.33
• LOG S: -3.1
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3