(2R,3R,6R)-5-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 746001
• Molecular Formular: C23H32N4
• Molecular Mass: 364.52698
• Monoisotopic Mass: 364.26269704
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccccc1)N1CCC2CC1)Cc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1)(C)C
• InChI: InChI=1S/C23H32N4/c1-23(2,3)20-13-18(24-25-20)14-27-15-19(16-7-5-4-6-8-16)22-21(27)17-9-11-26(22)12-10-17/h4-8,13,17,19,21-22H,9-12,14-15H2,1-3H3,(H,24,25)/t19-,21+,22+/m0/s1
• InChIKey: JDWHOWVBVCLPTM-KSEOMHKRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914936
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25416708
• LogD (pH = 7.4): 1.849677
• Log P: 3.7023342
• Molar Refractivity: 111.3576 cm^3
• Polarizability: 43.249157 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.46
• LOG S: -3.81
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4