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

• ChemBase ID: 759321
• Molecular Formular: C23H28N4O
• Molecular Mass: 376.49462
• Monoisotopic Mass: 376.22631154
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C23H28N4O/c1-3-20-24-12-18(13-25-20)23(28)27-14-19(16-6-4-15(2)5-7-16)22-21(27)17-8-10-26(22)11-9-17/h4-7,12-13,17,19,21-22H,3,8-11,14H2,1-2H3/t19-,21+,22+/m0/s1
• InChIKey: GVSUWKVPMVPCSH-KSEOMHKRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.31224844
• LogD (pH = 7.4): 2.0991306
• Log P: 2.9008887
• Molar Refractivity: 110.9349 cm^3
• Polarizability: 42.253902 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 2.23
• LOG S: -3.85