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

• ChemBase ID: 735097
• Molecular Formular: C18H24F2N2
• Molecular Mass: 306.3933664
• Monoisotopic Mass: 306.19075522
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(C)C
• Canonical SMILES: Fc1cc(cc(c1)F)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(C)C
• InChI: InChI=1S/C18H24F2N2/c1-11(2)22-10-16(13-7-14(19)9-15(20)8-13)18-17(22)12-3-5-21(18)6-4-12/h7-9,11-12,16-18H,3-6,10H2,1-2H3/t16-,17+,18+/m0/s1
• InChIKey: FPDWCYHYDWFMLX-RCCFBDPRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.14160527
• LogD (pH = 7.4): 1.4281294
• Log P: 3.1859348
• Molar Refractivity: 84.6366 cm^3
• Polarizability: 32.52555 Å^3
• Polar Surface Area: 6.48 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: 3.16
• LOG S: -3.12
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2