(2R,3R)-3-amino-1'-[4-(trifluoromethyl)pyridin-2-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 502462
• Molecular Formular: C19H20F3N3O
• Molecular Mass: 363.3768096
• Monoisotopic Mass: 363.15584694
• SMILES: C12(c3c([C@H]([C@@H]1O)N)cccc3)CCN(c1cc(C(F)(F)F)ccn1)CC2
• Canonical SMILES: O[C@H]1[C@H](N)c2c(C31CCN(CC3)c1nccc(c1)C(F)(F)F)cccc2
• InChI: InChI=1S/C19H20F3N3O/c20-19(21,22)12-5-8-24-15(11-12)25-9-6-18(7-10-25)14-4-2-1-3-13(14)16(23)17(18)26/h1-5,8,11,16-17,26H,6-7,9-10,23H2/t16-,17+/m1/s1
• InChIKey: PVCQVRAVMJRMSR-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-amino-1'-[4-(trifluoromethyl)pyridin-2-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-amino-1'-[4-(trifluoromethyl)pyridin-2-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-amino-1'-[4-(trifluoromethyl)-2-pyridinyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.919512
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.889177
• LogD (pH = 7.4): 0.9639368
• Log P: 2.700166
• Molar Refractivity: 93.4971 cm^3
• Polarizability: 34.680862 Å^3
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.85
• LOG S: -3.27
• Polar Surface Area: 62.38 Å^2
• Rotatable Bonds: 2