3-(2-ethyl-1H-imidazol-1-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one

• ChemBase ID: 450232
• Molecular Formular: C24H32N4O
• Molecular Mass: 392.53708
• Monoisotopic Mass: 392.25761166
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)CCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
• InChI: InChI=1S/C24H32N4O/c1-3-21-25-11-15-26(21)14-10-22(29)28-16-20(18-6-4-17(2)5-7-18)24-23(28)19-8-12-27(24)13-9-19/h4-7,11,15,19-20,23-24H,3,8-10,12-14,16H2,1-2H3/t20-,23+,24+/m0/s1
• InChIKey: MYPZTAAFQPFHAI-TUACAJSNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-imidazol-1-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-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,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]propan-1-one
• Synonyms: (2R*,3R*,6R*)-5-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.1438565
• LogD (pH = 7.4): 1.4078953
• Log P: 2.7078578
• Molar Refractivity: 115.4662 cm^3
• Polarizability: 44.756615 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: 3.2
• LOG S: -4.79
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 5