2-(1H-imidazol-4-yl)-1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase ID: 497082
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(OC)ccc1)N1CCC2CC1)C(=O)Cc1nc[nH]c1
• Canonical SMILES: COc1cccc(c1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cc1c[nH]cn1
• InChI: InChI=1S/C21H26N4O2/c1-27-17-4-2-3-15(9-17)18-12-25(19(26)10-16-11-22-13-23-16)20-14-5-7-24(8-6-14)21(18)20/h2-4,9,11,13-14,18,20-21H,5-8,10,12H2,1H3,(H,22,23)/t18-,20-,21-/m1/s1
• InChIKey: BCTPYSNWLLOHJQ-HMXCVIKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-4-yl)-1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC Traditional name: 2-(1H-imidazol-4-yl)-1-[(2R,3S,6R)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• Synonyms: (2R*,3S*,6R*)-5-(1H-imidazol-4-ylacetyl)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.998722
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7855964
• LogD (pH = 7.4): 0.5570614
• Log P: 1.298091
• Molar Refractivity: 103.0755 cm^3
• Polarizability: 40.05734 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.49
• LOG S: -3.14
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 4