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

• ChemBase ID: 685935
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)C(=O)Cn1nccc1C
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)Cn1nccc1C
• InChI: InChI=1S/C21H26N4O/c1-15-7-10-22-25(15)14-19(26)24-13-18(16-5-3-2-4-6-16)21-20(24)17-8-11-23(21)12-9-17/h2-7,10,17-18,20-21H,8-9,11-14H2,1H3/t18-,20+,21+/m0/s1
• InChIKey: XHTQFMKAYCWLOC-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-1H-pyrazol-1-yl)-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC Traditional name: 2-(5-methylpyrazol-1-yl)-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• Synonyms: (3R*,3aR*,7aR*)-1-[(5-methyl-1H-pyrazol-1-yl)acetyl]-3-phenyloctahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.110484
• LogD (pH = 7.4): 0.65769553
• Log P: 1.6560384
• Molar Refractivity: 112.8596 cm^3
• Polarizability: 39.297947 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: 2.8
• LOG S: -4.15
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3