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

• ChemBase ID: 585617
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C12([C@H]([C@@H](c3c1cccc3)n1cncc1)O)CCN(C(=O)C1CCOCC1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)n1cncc1)C1CCOCC1
• InChI: InChI=1S/C22H27N3O3/c26-20-19(25-12-9-23-15-25)17-3-1-2-4-18(17)22(20)7-10-24(11-8-22)21(27)16-5-13-28-14-6-16/h1-4,9,12,15-16,19-20,26H,5-8,10-11,13-14H2/t19-,20+/m1/s1
• InChIKey: XHVRFQZAMBOHEO-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-(1H-imidazol-1-yl)-1'-(oxane-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-(imidazol-1-yl)-1'-(oxane-4-carbonyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-(1H-imidazol-1-yl)-1'-(tetrahydro-2H-pyran-4-ylcarbonyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.843851
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3844731
• LogD (pH = 7.4): 0.8486658
• Log P: 0.9062231
• Molar Refractivity: 105.8809 cm^3
• Polarizability: 40.932034 Å^3
• Polar Surface Area: 67.59 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: -0.94
• LOG S: -2.49
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 2