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

• ChemBase ID: 575867
• 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)c1cnc(nc1)C
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cnc(nc1)C
• InChI: InChI=1S/C22H26N4O2/c1-14-23-11-17(12-24-14)22(27)26-13-19(16-4-3-5-18(10-16)28-2)21-20(26)15-6-8-25(21)9-7-15/h3-5,10-12,15,19-21H,6-9,13H2,1-2H3/t19-,20-,21-/m1/s1
• InChIKey: XJSJABFEPXAYAD-NJDAHSKKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(3-methoxyphenyl)-5-(2-methylpyrimidine-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(3-methoxyphenyl)-5-(2-methylpyrimidine-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(3-methoxyphenyl)-5-[(2-methyl-5-pyrimidinyl)carbonyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.68032104
• LogD (pH = 7.4): 1.0450181
• Log P: 1.5560277
• Molar Refractivity: 107.73 cm^3
• Polarizability: 41.16598 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: 1.15
• LOG S: -2.94
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3