3-(2-ethyl-1H-imidazol-1-yl)-1-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one

• ChemBase ID: 767384
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)C(=O)CCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C23H30N4O/c1-2-20-24-11-15-25(20)14-10-21(28)27-16-19(17-6-4-3-5-7-17)23-22(27)18-8-12-26(23)13-9-18/h3-7,11,15,18-19,22-23H,2,8-10,12-14,16H2,1H3/t19-,22-,23-/m1/s1
• InChIKey: OTJVIZSOAZKALR-UEVCKROQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-imidazol-1-yl)-1-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• IUPAC Traditional name: 3-(2-ethylimidazol-1-yl)-1-[(2R,3S,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• Synonyms: (2R*,3S*,6R*)-5-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6280077
• LogD (pH = 7.4): 0.92882377
• Log P: 2.1944363
• Molar Refractivity: 110.425 cm^3
• Polarizability: 42.991405 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.74
• LOG S: -4.3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5