3-[(2R,3R,6R)-5-(4-chlorobenzoyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase ID: 818270
• Molecular Formular: C22H23ClN2O2
• Molecular Mass: 382.88322
• Monoisotopic Mass: 382.14480567
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C22H23ClN2O2/c23-17-6-4-15(5-7-17)22(27)25-13-19(16-2-1-3-18(26)12-16)21-20(25)14-8-10-24(21)11-9-14/h1-7,12,14,19-21,26H,8-11,13H2/t19-,20+,21+/m0/s1
• InChIKey: SQMZCZOFTMRTSM-PWRODBHTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.459711
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1158353
• LogD (pH = 7.4): 2.865871
• Log P: 3.3417196
• Molar Refractivity: 106.7638 cm^3
• Polarizability: 41.13836 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: 2.99
• LOG S: -3.96
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2