(2R,3R,6R)-5-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 705983
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c1(C(=O)N2[C@H]3[C@@H]([C@@H](C2)c2ccccc2)N2CCC3CC2)nc2n(c1)CCNC2
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)c1cn2c(n1)CNCC2
• InChI: InChI=1S/C22H27N5O/c28-22(18-14-26-11-8-23-12-19(26)24-18)27-13-17(15-4-2-1-3-5-15)21-20(27)16-6-9-25(21)10-7-16/h1-5,14,16-17,20-21,23H,6-13H2/t17-,20+,21+/m0/s1
• InChIKey: RVVFWDIASJNXGH-IOMROCGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-{5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carbonyl}-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-phenyl-1-(5,6,7,8-tetrahydroimidazo[1,2-a]pyrazin-2-ylcarbonyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5466166
• LogD (pH = 7.4): 0.26821253
• Log P: 1.1592634
• Molar Refractivity: 108.0636 cm^3
• Polarizability: 41.730164 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.69
• LOG S: -2.54
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 2