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

• ChemBase ID: 743569
• Molecular Formular: C19H22F2N2O
• Molecular Mass: 332.3875864
• Monoisotopic Mass: 332.17001977
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)C1CC1
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)C1CC1
• InChI: InChI=1S/C19H22F2N2O/c20-14-7-13(8-15(21)9-14)16-10-23(19(24)12-1-2-12)17-11-3-5-22(6-4-11)18(16)17/h7-9,11-12,16-18H,1-6,10H2/t16-,17+,18+/m0/s1
• InChIKey: QWDCTQAXFKILAT-RCCFBDPRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7692145
• LogD (pH = 7.4): 2.2268515
• Log P: 2.4192424
• Molar Refractivity: 87.1396 cm^3
• Polarizability: 33.445026 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.75
• LOG S: -3.97
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2