2-(diethylamino)-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase ID: 587192
• Molecular Formular: C21H29F2N3O
• Molecular Mass: 377.4712664
• Monoisotopic Mass: 377.227869
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)CN(CC)CC
• Canonical SMILES: CCN(CC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)CC
• InChI: InChI=1S/C21H29F2N3O/c1-3-24(4-2)13-18(27)26-12-16(15-6-5-7-17(22)19(15)23)21-20(26)14-8-10-25(21)11-9-14/h5-7,14,16,20-21H,3-4,8-13H2,1-2H3/t16-,20+,21+/m0/s1
• InChIKey: DMVOWQCVNSKGAB-ZLGUVYLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC Traditional name: 2-(diethylamino)-1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• Synonyms: 2-[(3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]-N,N-diethyl-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6676806
• LogD (pH = 7.4): 1.3718758
• Log P: 2.2445605
• Molar Refractivity: 102.6666 cm^3
• Polarizability: 39.355633 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.31
• LOG S: -4.78
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 5