3-[(2R,3R,6R)-5-(2-methylbenzoyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase ID: 790091
• Molecular Formular: C23H26N2O2
• Molecular Mass: 362.46474
• Monoisotopic Mass: 362.19942808
• SMILES: N1(C(=O)c2c(C)cccc2)[C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccccc1C
• InChI: InChI=1S/C23H26N2O2/c1-15-5-2-3-8-19(15)23(27)25-14-20(17-6-4-7-18(26)13-17)22-21(25)16-9-11-24(22)12-10-16/h2-8,13,16,20-22,26H,9-12,14H2,1H3/t20-,21+,22+/m0/s1
• InChIKey: KTSWSCGEIALUTQ-BHDDXSALSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.460811
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9933806
• LogD (pH = 7.4): 2.7482617
• Log P: 3.248301
• Molar Refractivity: 107.0002 cm^3
• Polarizability: 41.04063 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.69
• LOG S: -3.56
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2