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

• ChemBase ID: 443172
• 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)c1cocc1
• Canonical SMILES: Fc1cccc(c1F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cocc1
• InChI: InChI=1S/C20H20F2N2O2/c21-16-3-1-2-14(17(16)22)15-10-24(20(25)13-6-9-26-11-13)18-12-4-7-23(8-5-12)19(15)18/h1-3,6,9,11-12,15,18-19H,4-5,7-8,10H2/t15-,18+,19+/m0/s1
• InChIKey: LVRZWZJQJWBBOZ-KFKAGJAMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2502553
• LogD (pH = 7.4): 2.521915
• Log P: 2.633866
• Molar Refractivity: 92.9243 cm^3
• Polarizability: 34.934032 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: 2.78
• LOG S: -4.19
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 2