(2R,3R)-2-hydroxy-3-(1H-imidazol-1-yl)-N-phenyl-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide

• ChemBase ID: 345137
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: C12([C@H]([C@@H](c3c1cccc3)n1cncc1)O)CCN(C(=O)Nc1ccccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)n1ccnc1)Nc1ccccc1
• InChI: InChI=1S/C23H24N4O2/c28-21-20(27-15-12-24-16-27)18-8-4-5-9-19(18)23(21)10-13-26(14-11-23)22(29)25-17-6-2-1-3-7-17/h1-9,12,15-16,20-21,28H,10-11,13-14H2,(H,25,29)/t20-,21+/m1/s1
• InChIKey: YDRAGDICHNWWKL-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2-hydroxy-3-(1H-imidazol-1-yl)-N-phenyl-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide
• IUPAC Traditional name: (2R,3R)-2-hydroxy-3-(imidazol-1-yl)-N-phenyl-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide
• Synonyms: (2R*,3R*)-2-hydroxy-3-(1H-imidazol-1-yl)-N-phenyl-2,3-dihydro-1'H-spiro[indene-1,4'-piperidine]-1'-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.284365
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.871167
• LogD (pH = 7.4): 2.3353586
• Log P: 2.3929162
• Molar Refractivity: 112.262 cm^3
• Polarizability: 42.469868 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.3
• LOG S: -3.14
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 2