(2R,3R)-1'-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-3-(1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 376677
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: C12([C@H]([C@@H](c3c1cccc3)n1cncc1)O)CCN(CC2)C/C=C/c1occc1
• Canonical SMILES: O[C@H]1[C@H](n2cncc2)c2c(C31CCN(CC3)C/C=C/c1ccco1)cccc2
• InChI: InChI=1S/C23H25N3O2/c27-22-21(26-15-11-24-17-26)19-7-1-2-8-20(19)23(22)9-13-25(14-10-23)12-3-5-18-6-4-16-28-18/h1-8,11,15-17,21-22,27H,9-10,12-14H2/b5-3+/t21-,22+/m1/s1
• InChIKey: KRZLZPFBIDYHAK-IDZOVPKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-1'-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-3-(1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-1'-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-3-(imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-1'-[(2E)-3-(2-furyl)-2-propen-1-yl]-3-(1H-imidazol-1-yl)-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.835233
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.33592686
• LogD (pH = 7.4): 1.8902842
• Log P: 2.6529584
• Molar Refractivity: 110.1811 cm^3
• Polarizability: 41.970596 Å^3
• Polar Surface Area: 54.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.21
• LOG S: -2.82
• Polar Surface Area: 54.43 Å^2
• Rotatable Bonds: 4