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

• ChemBase ID: 355333
• 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)c1cc(Cl)ccc1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C22H23ClN2O2/c23-17-5-1-4-16(11-17)22(27)25-13-19(15-3-2-6-18(26)12-15)21-20(25)14-7-9-24(21)10-8-14/h1-6,11-12,14,19-21,26H,7-10,13H2/t19-,20+,21+/m0/s1
• InChIKey: IUOYEKQULHUDEX-PWRODBHTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.459052
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1362647
• LogD (pH = 7.4): 2.8828518
• Log P: 3.3434
• Molar Refractivity: 106.7638 cm^3
• Polarizability: 41.135815 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: 3.03
• LOG S: -4.0
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 2