(2R,3R)-1'-(4,6-dimethylpyrimidin-2-yl)-3-(1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 558296
• Molecular Formular: C22H25N5O
• Molecular Mass: 375.4668
• Monoisotopic Mass: 375.20591045
• SMILES: C12([C@H]([C@@H](c3c1cccc3)n1cncc1)O)CCN(c1nc(cc(n1)C)C)CC2
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)n1cncc1
• InChI: InChI=1S/C22H25N5O/c1-15-13-16(2)25-21(24-15)26-10-7-22(8-11-26)18-6-4-3-5-17(18)19(20(22)28)27-12-9-23-14-27/h3-6,9,12-14,19-20,28H,7-8,10-11H2,1-2H3/t19-,20+/m1/s1
• InChIKey: BJRQTNQJHONYSP-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.835198
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5281844
• LogD (pH = 7.4): 2.1082
• Log P: 2.1674592
• Molar Refractivity: 109.1508 cm^3
• Polarizability: 41.09546 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -3.85
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 2