(2R,3R)-3-(4-benzyl-1H-1,2,3-triazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 696221
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: n1(nnc(c1)Cc1ccccc1)[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: O[C@H]1[C@H](n2nnc(c2)Cc2ccccc2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C22H24N4O/c27-21-20(26-15-17(24-25-26)14-16-6-2-1-3-7-16)18-8-4-5-9-19(18)22(21)10-12-23-13-11-22/h1-9,15,20-21,23,27H,10-14H2/t20-,21+/m1/s1
• InChIKey: CEBCXZBAVGZLJV-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.766505
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.41493955
• LogD (pH = 7.4): 0.51817256
• Log P: 2.7827632
• Molar Refractivity: 116.2866 cm^3
• Polarizability: 40.62806 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.71
• LOG S: -3.13
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 3