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

• ChemBase ID: 671161
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)CCc1cn(nc1)C
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C22H28N4O2/c1-24-13-15(12-23-24)5-6-20(28)26-14-19(17-3-2-4-18(27)11-17)22-21(26)16-7-9-25(22)10-8-16/h2-4,11-13,16,19,21-22,27H,5-10,14H2,1H3/t19-,21+,22+/m0/s1
• InChIKey: WRTXFFCRBUNWNE-KSEOMHKRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.465014
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.769137
• LogD (pH = 7.4): 0.9969658
• Log P: 1.5768886
• Molar Refractivity: 119.5148 cm^3
• Polarizability: 41.740242 Å^3
• Polar Surface Area: 61.6 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: 1.68
• LOG S: -2.83
• Polar Surface Area: 61.6 Å^2
• Rotatable Bonds: 4