3-[(2R,3R,6R)-5-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase ID: 773365
• Molecular Formular: C22H30N4O
• Molecular Mass: 366.4998
• Monoisotopic Mass: 366.2419616
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O)C
• InChI: InChI=1S/C22H30N4O/c1-3-26-13-18(15(2)23-26)12-25-14-20(17-5-4-6-19(27)11-17)22-21(25)16-7-9-24(22)10-8-16/h4-6,11,13,16,20-22,27H,3,7-10,12,14H2,1-2H3/t20-,21+,22+/m0/s1
• InChIKey: ZUZFVKDRDZQBLJ-BHDDXSALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,3R,6R)-5-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC Traditional name: 3-[(2R,3R,6R)-5-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• Synonyms: 3-{(3R*,3aR*,7aR*)-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.199682
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1218807
• LogD (pH = 7.4): 0.23621936
• Log P: 2.0043085
• Molar Refractivity: 119.8734 cm^3
• Polarizability: 41.903183 Å^3
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.88
• LOG S: -1.89
• Polar Surface Area: 44.53 Å^2
• Rotatable Bonds: 4