(2R,3S,6R)-3-(4-methylphenyl)-5-(trimethyl-1H-pyrazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 492887
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: c1(C(=O)N2[C@H]3[C@@H]([C@H](C2)c2ccc(cc2)C)N2CCC3CC2)c(nn(c1C)C)C
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C23H30N4O/c1-14-5-7-17(8-6-14)19-13-27(21-18-9-11-26(12-10-18)22(19)21)23(28)20-15(2)24-25(4)16(20)3/h5-8,18-19,21-22H,9-13H2,1-4H3/t19-,21-,22-/m1/s1
• InChIKey: JCLBAFAYRZCAOW-CEMLEFRQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(4-methylphenyl)-5-(trimethyl-1H-pyrazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(4-methylphenyl)-5-(trimethylpyrazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(4-methylphenyl)-5-[(1,3,5-trimethyl-1H-pyrazol-4-yl)carbonyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.18132754
• LogD (pH = 7.4): 1.5928681
• Log P: 2.4804296
• Molar Refractivity: 123.6639 cm^3
• Polarizability: 42.532158 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.72
• LOG S: -4.28
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2