ethyl 4-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butanoate

• ChemBase ID: 320871
• Molecular Formular: C21H28F2N2O2
• Molecular Mass: 378.4560264
• Monoisotopic Mass: 378.21188459
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)CCCC(=O)OCC)C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: CCOC(=O)CCCN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C21H28F2N2O2/c1-2-27-18(26)7-4-10-25-13-16(15-5-3-6-17(22)19(15)23)21-20(25)14-8-11-24(21)12-9-14/h3,5-6,14,16,20-21H,2,4,7-13H2,1H3/t16-,20+,21+/m0/s1
• InChIKey: JEXWARAOMLRGMR-ZLGUVYLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]butanoate
• IUPAC Traditional name: ethyl 4-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]butanoate
• Synonyms: ethyl 4-[(3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]butanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.07415504
• LogD (pH = 7.4): 1.6907935
• Log P: 2.918911
• Molar Refractivity: 100.5259 cm^3
• Polarizability: 38.85294 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.21
• LOG S: -3.69
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7