(2R,3R)-3-[3,5-bis(propan-2-yl)-1H-pyrazol-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 567045
• Molecular Formular: C22H31N3O
• Molecular Mass: 353.50104
• Monoisotopic Mass: 353.24671263
• SMILES: n1([C@H]2[C@@H](C3(c4c2cccc4)CCNCC3)O)nc(cc1C(C)C)C(C)C
• Canonical SMILES: O[C@H]1[C@@H](c2c(C31CCNCC3)cccc2)n1nc(cc1C(C)C)C(C)C
• InChI: InChI=1S/C22H31N3O/c1-14(2)18-13-19(15(3)4)25(24-18)20-16-7-5-6-8-17(16)22(21(20)26)9-11-23-12-10-22/h5-8,13-15,20-21,23,26H,9-12H2,1-4H3/t20-,21+/m1/s1
• InChIKey: KCTPWNVUSSINSL-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-[3,5-bis(propan-2-yl)-1H-pyrazol-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-(3,5-diisopropylpyrazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-(3,5-diisopropyl-1H-pyrazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.778751
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.46092108
• LogD (pH = 7.4): 1.3945177
• Log P: 3.659878
• Molar Refractivity: 116.5544 cm^3
• Polarizability: 41.04234 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.19
• LOG S: -3.49
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3