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

• ChemBase ID: 777449
• Molecular Formular: C22H25N3O2
• Molecular Mass: 363.4528
• Monoisotopic Mass: 363.19467706
• SMILES: C12([C@H]([C@H](n3c(ncc3)C)c3c1cccc3)O)CCN(Cc1cocc1)CC2
• Canonical SMILES: O[C@H]1[C@@H](c2c(C31CCN(CC3)Cc1cocc1)cccc2)n1ccnc1C
• InChI: InChI=1S/C22H25N3O2/c1-16-23-9-12-25(16)20-18-4-2-3-5-19(18)22(21(20)26)7-10-24(11-8-22)14-17-6-13-27-15-17/h2-6,9,12-13,15,20-21,26H,7-8,10-11,14H2,1H3/t20-,21+/m1/s1
• InChIKey: REXGIUJSUBNUFX-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.835291
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5186777
• LogD (pH = 7.4): 1.0356109
• Log P: 2.2461064
• Molar Refractivity: 104.4257 cm^3
• Polarizability: 40.210323 Å^3
• Polar Surface Area: 54.43 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: 2.06
• LOG S: -2.61
• Polar Surface Area: 54.43 Å^2
• Rotatable Bonds: 3