(2R,3R,6R)-5-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 675590
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(C(=O)N2[C@H]3[C@@H]([C@@H](C2)c2ccccc2)N2CCC3CC2)[nH]nc(c1C)CC
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-3-18-14(2)19(24-23-18)22(27)26-13-17(15-7-5-4-6-8-15)21-20(26)16-9-11-25(21)12-10-16/h4-8,16-17,20-21H,3,9-13H2,1-2H3,(H,23,24)/t17-,20+,21+/m0/s1
• InChIKey: GJNWLKPCDKBMIH-IOMROCGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.686876
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11497451
• LogD (pH = 7.4): 1.888949
• Log P: 2.7777293
• Molar Refractivity: 107.8026 cm^3
• Polarizability: 40.851257 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -3.84
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 3