(2R,3R,6R)-3-(2,3-difluorophenyl)-5-(morpholine-4-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 786683
• Molecular Formular: C20H25F2N3O2
• Molecular Mass: 377.4282064
• Monoisotopic Mass: 377.1914835
• SMILES: N1(C(=O)N2CCOCC2)[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)N1CCOCC1
• InChI: InChI=1S/C20H25F2N3O2/c21-16-3-1-2-14(17(16)22)15-12-25(20(26)24-8-10-27-11-9-24)18-13-4-6-23(7-5-13)19(15)18/h1-3,13,15,18-19H,4-12H2/t15-,18+,19+/m0/s1
• InChIKey: DDXUGBYXLUDRHN-KFKAGJAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(morpholine-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(morpholine-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-(morpholin-4-ylcarbonyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.062266663
• LogD (pH = 7.4): 1.3612567
• Log P: 1.5347522
• Molar Refractivity: 97.285 cm^3
• Polarizability: 37.162426 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.18
• LOG S: -3.81
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 1