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

• ChemBase ID: 556899
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: N1(C(=O)c2cn(nc2)C(C)C)[C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)c1cnn(c1)C(C)C
• InChI: InChI=1S/C22H28N4O/c1-15(2)26-13-18(12-23-26)22(27)25-14-19(16-6-4-3-5-7-16)21-20(25)17-8-10-24(21)11-9-17/h3-7,12-13,15,17,19-21H,8-11,14H2,1-2H3/t19-,20+,21+/m0/s1
• InChIKey: VEABNDCYTURHOT-PWRODBHTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): -0.2078366
• LogD (pH = 7.4): 1.5661551
• Log P: 2.4094596
• Molar Refractivity: 118.0489 cm^3
• Polarizability: 40.926502 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 0
• Log P: 2.21
• LOG S: -3.75
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3