(2R,3R)-1'-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 519578
• Molecular Formular: C22H31N3O2
• Molecular Mass: 369.50044
• Monoisotopic Mass: 369.24162725
• SMILES: C12(c3c([C@H]([C@@H]1O)OC)cccc3)CCN(Cc1n[nH]c(c1)C(C)(C)C)CC2
• Canonical SMILES: CO[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C22H31N3O2/c1-21(2,3)18-13-15(23-24-18)14-25-11-9-22(10-12-25)17-8-6-5-7-16(17)19(27-4)20(22)26/h5-8,13,19-20,26H,9-12,14H2,1-4H3,(H,23,24)/t19-,20+/m1/s1
• InChIKey: JBYYUWWJWHQHGW-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-1'-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-1'-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-1'-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.369496
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0697253
• LogD (pH = 7.4): 2.6204512
• Log P: 2.879607
• Molar Refractivity: 108.2832 cm^3
• Polarizability: 41.882492 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.18
• LOG S: -2.75
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 4