(2R,3R,6R)-5-(2-cyclopropylpyrimidine-5-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 669622
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)c1cnc(nc1)C1CC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)c1cnc(nc1)C1CC1
• InChI: InChI=1S/C23H26N4O/c28-23(18-12-24-22(25-13-18)17-6-7-17)27-14-19(15-4-2-1-3-5-15)21-20(27)16-8-10-26(21)11-9-16/h1-5,12-13,16-17,19-21H,6-11,14H2/t19-,20+,21+/m0/s1
• InChIKey: TUGSBDPUCZRELQ-PWRODBHTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-(2-cyclopropylpyrimidine-5-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-(2-cyclopropylpyrimidine-5-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-[(2-cyclopropylpyrimidin-5-yl)carbonyl]-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.085458584
• LogD (pH = 7.4): 1.6983665
• Log P: 2.467309
• Molar Refractivity: 108.666 cm^3
• Polarizability: 41.60102 Å^3
• Polar Surface Area: 49.33 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: 1.6
• LOG S: -3.3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3