(2R,3R)-3-(1H-imidazol-1-yl)-1'-(pyridin-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 313993
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: C12([C@H]([C@@H](c3c1cccc3)n1cncc1)O)CCN(Cc1cnccc1)CC2
• Canonical SMILES: O[C@H]1[C@H](n2ccnc2)c2c(C31CCN(CC3)Cc1cccnc1)cccc2
• InChI: InChI=1S/C22H24N4O/c27-21-20(26-13-10-24-16-26)18-5-1-2-6-19(18)22(21)7-11-25(12-8-22)15-17-4-3-9-23-14-17/h1-6,9-10,13-14,16,20-21,27H,7-8,11-12,15H2/t20-,21+/m1/s1
• InChIKey: BSLFPOCNWAIWFR-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-(1H-imidazol-1-yl)-1'-(pyridin-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-(imidazol-1-yl)-1'-(pyridin-3-ylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-(1H-imidazol-1-yl)-1'-(3-pyridinylmethyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.835234
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5232817
• LogD (pH = 7.4): 0.7066217
• Log P: 1.7651237
• Molar Refractivity: 105.3147 cm^3
• Polarizability: 40.690147 Å^3
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -0.48
• Polar Surface Area: 54.18 Å^2
• Rotatable Bonds: 3