(2R,3R,6R)-3-(4-fluorophenyl)-5-(thiophene-2-sulfonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 560225
• Molecular Formular: C19H21FN2O2S2
• Molecular Mass: 392.5106432
• Monoisotopic Mass: 392.10284814
• SMILES: S(=O)(=O)(N1[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)c1sccc1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)S(=O)(=O)c1cccs1
• InChI: InChI=1S/C19H21FN2O2S2/c20-15-5-3-13(4-6-15)16-12-22(26(23,24)17-2-1-11-25-17)18-14-7-9-21(10-8-14)19(16)18/h1-6,11,14,16,18-19H,7-10,12H2/t16-,18+,19+/m0/s1
• InChIKey: WORGZDFZXJIRPA-QXAKKESOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5840545
• LogD (pH = 7.4): 2.9188812
• Log P: 3.052747
• Molar Refractivity: 99.5397 cm^3
• Polarizability: 39.493347 Å^3
• Polar Surface Area: 40.62 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: 3.76
• LOG S: -4.26
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2