(1R,5S,8R)-8-(dimethylamino)-N-{4-[(trifluoromethyl)sulfanyl]phenyl}-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase ID: 763206
• Molecular Formular: C17H22F3N3OS
• Molecular Mass: 373.4362896
• Monoisotopic Mass: 373.143568
• SMILES: N1(C(=O)Nc2ccc(SC(F)(F)F)cc2)C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1ccc(cc1)SC(F)(F)F)C
• InChI: InChI=1S/C17H22F3N3OS/c1-22(2)15-11-3-4-12(15)10-23(9-11)16(24)21-13-5-7-14(8-6-13)25-17(18,19)20/h5-8,11-12,15H,3-4,9-10H2,1-2H3,(H,21,24)/t11-,12+,15+
• InChIKey: SLRNLAAEAFMZBT-JYAVWHMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8R)-8-(dimethylamino)-N-{4-[(trifluoromethyl)sulfanyl]phenyl}-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC Traditional name: (1R,5S,8R)-8-(dimethylamino)-N-{4-[(trifluoromethyl)sulfanyl]phenyl}-3-azabicyclo[3.2.1]octane-3-carboxamide
• Synonyms: (8-syn)-8-(dimethylamino)-N-{4-[(trifluoromethyl)thio]phenyl}-3-azabicyclo[3.2.1]octane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.050587
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.35184482
• LogD (pH = 7.4): 1.2303456
• Log P: 3.8152163
• Molar Refractivity: 94.8583 cm^3
• Polarizability: 35.280594 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.91
• LOG S: -4.41
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4