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

• ChemBase ID: 643096
• Molecular Formular: C21H22F2N2O2
• Molecular Mass: 372.4083864
• Monoisotopic Mass: 372.16493439
• SMILES: N1(C(=O)c2c(cco2)C)[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: Cc1ccoc1C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C21H22F2N2O2/c1-12-7-10-27-20(12)21(26)25-11-15(14-3-2-4-16(22)17(14)23)19-18(25)13-5-8-24(19)9-6-13/h2-4,7,10,13,15,18-19H,5-6,8-9,11H2,1H3/t15-,18+,19+/m0/s1
• InChIKey: DLFVEKHIDZJIRR-KFKAGJAMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.735788
• LogD (pH = 7.4): 2.9672124
• Log P: 3.0672886
• Molar Refractivity: 97.843 cm^3
• Polarizability: 36.6914 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.41
• LOG S: -4.83
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 2