(2R,3R,6R)-5-(3-fluoropropyl)-3-(3-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 381524
• Molecular Formular: C19H27FN2O
• Molecular Mass: 318.4288832
• Monoisotopic Mass: 318.21074171
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)CCCF)C1CCN2CC1)c1cc(OC)ccc1
• Canonical SMILES: FCCCN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)OC
• InChI: InChI=1S/C19H27FN2O/c1-23-16-5-2-4-15(12-16)17-13-22(9-3-8-20)18-14-6-10-21(11-7-14)19(17)18/h2,4-5,12,14,17-19H,3,6-11,13H2,1H3/t17-,18+,19+/m0/s1
• InChIKey: XGAOKEWREWPLRK-IPMKNSEASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.463183
• LogD (pH = 7.4): -0.22999652
• Log P: 2.230426
• Molar Refractivity: 90.9652 cm^3
• Polarizability: 35.408703 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.75
• LOG S: -2.86
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 5