N-[(2R,3R)-1'-[(2E)-3-(2,5-difluorophenyl)prop-2-enoyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide

• ChemBase ID: 319062
• Molecular Formular: C28H30F2N2O4
• Molecular Mass: 496.5456064
• Monoisotopic Mass: 496.21736389
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)COC)cccc3)CCN(C(=O)/C=C/c1c(ccc(c1)F)F)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)COC)c2c(C31CCN(CC3)C(=O)/C=C/c1cc(F)ccc1F)cccc2
• InChI: InChI=1S/C28H30F2N2O4/c1-3-16-36-27-26(31-24(33)18-35-2)21-6-4-5-7-22(21)28(27)12-14-32(15-13-28)25(34)11-8-19-17-20(29)9-10-23(19)30/h3-11,17,26-27H,1,12-16,18H2,2H3,(H,31,33)/b11-8+/t26-,27+/m1/s1
• InChIKey: IGINPZYGSJPOAV-JAHIKVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-[(2E)-3-(2,5-difluorophenyl)prop-2-enoyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[(2E)-3-(2,5-difluorophenyl)prop-2-enoyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide
• Synonyms: N-{(2R*,3R*)-2-(allyloxy)-1'-[(2E)-3-(2,5-difluorophenyl)-2-propenoyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.724435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4452431
• LogD (pH = 7.4): 3.445242
• Log P: 3.4452438
• Molar Refractivity: 133.7996 cm^3
• Polarizability: 50.671963 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.54
• LOG S: -6.14
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7