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

• ChemBase ID: 437251
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)Cn1ncc(c1)C
• Canonical SMILES: Cc1ccc(cc1)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cn1ncc(c1)C
• InChI: InChI=1S/C22H28N4O/c1-15-3-5-17(6-4-15)19-13-26(20(27)14-25-12-16(2)11-23-25)21-18-7-9-24(10-8-18)22(19)21/h3-6,11-12,18-19,21-22H,7-10,13-14H2,1-2H3/t19-,21-,22-/m1/s1
• InChIKey: OFTBARRNNSYQCW-CEMLEFRQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.31310028
• LogD (pH = 7.4): 1.4514211
• Log P: 2.4833198
• Molar Refractivity: 117.7923 cm^3
• Polarizability: 41.064137 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.26
• LOG S: -4.64
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3