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

• ChemBase ID: 714278
• Molecular Formular: C20H20F2N2O2
• Molecular Mass: 358.3818064
• Monoisotopic Mass: 358.14928433
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)c1occc1
• Canonical SMILES: Fc1cccc(c1F)[C@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccco1
• InChI: InChI=1S/C20H20F2N2O2/c21-15-4-1-3-13(17(15)22)14-11-24(20(25)16-5-2-10-26-16)18-12-6-8-23(9-7-12)19(14)18/h1-5,10,12,14,18-19H,6-9,11H2/t14-,18-,19-/m1/s1
• InChIKey: LHFIRQDAIJQJLO-NIKGAXFTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2416611
• LogD (pH = 7.4): 2.4579093
• Log P: 2.553867
• Molar Refractivity: 92.8018 cm^3
• Polarizability: 34.937317 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: 2.95
• LOG S: -4.33
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 2