(2R,3R)-3-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 381803
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: n1([C@H]2[C@@H](C3(c4c2cccc4)CCNCC3)O)c2c(nc1)cc(c(c2)C)C
• Canonical SMILES: O[C@H]1[C@@H](c2c(C31CCNCC3)cccc2)n1cnc2c1cc(C)c(c2)C
• InChI: InChI=1S/C22H25N3O/c1-14-11-18-19(12-15(14)2)25(13-24-18)20-16-5-3-4-6-17(16)22(21(20)26)7-9-23-10-8-22/h3-6,11-13,20-21,23,26H,7-10H2,1-2H3/t20-,21+/m1/s1
• InChIKey: JJGWKLKHLNDGJN-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-(5,6-dimethyl-1H-1,3-benzodiazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-(5,6-dimethyl-1,3-benzodiazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-(5,6-dimethyl-1H-benzimidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8319
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.4600039
• LogD (pH = 7.4): 1.0160716
• Log P: 3.3068461
• Molar Refractivity: 103.6024 cm^3
• Polarizability: 41.223305 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.93
• LOG S: -3.23
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 1