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

• ChemBase ID: 477453
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(C(=O)N2[C@H]3[C@@H]([C@@H](C2)c2ccc(cc2)C)N2CCC3CC2)n(nc(c1)C)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C22H28N4O/c1-14-4-6-16(7-5-14)18-13-26(22(27)19-12-15(2)23-24(19)3)20-17-8-10-25(11-9-17)21(18)20/h4-7,12,17-18,20-21H,8-11,13H2,1-3H3/t18-,20+,21+/m0/s1
• InChIKey: RSHVTVMSBXRNQE-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.45988864
• LogD (pH = 7.4): 1.3141462
• Log P: 2.2008693
• Molar Refractivity: 118.3917 cm^3
• Polarizability: 40.770073 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: 1.63
• LOG S: -3.25
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2