N-[(2R,3R)-1'-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide

• ChemBase ID: 568538
• Molecular Formular: C28H31N5O3
• Molecular Mass: 485.57744
• Monoisotopic Mass: 485.24268988
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)C)OCc1ccncc1)CCN(C(=O)/C=C/c1cn(nc1)C)CC2
• Canonical SMILES: CC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1ccncc1)CCN(CC2)C(=O)/C=C/c1cnn(c1)C
• InChI: InChI=1S/C28H31N5O3/c1-20(34)31-26-23-5-3-4-6-24(23)28(27(26)36-19-21-9-13-29-14-10-21)11-15-33(16-12-28)25(35)8-7-22-17-30-32(2)18-22/h3-10,13-14,17-18,26-27H,11-12,15-16,19H2,1-2H3,(H,31,34)/b8-7+/t26-,27+/m1/s1
• InChIKey: GFMPXKVFNNWAPJ-IEXUEGODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoyl]-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[(2E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]-2-(pyridin-4-ylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]acetamide
• Synonyms: N-[(2R*,3R*)-1'-[(2E)-3-(1-methyl-1H-pyrazol-4-yl)-2-propenoyl]-2-(4-pyridinylmethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.160299
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4328748
• LogD (pH = 7.4): 1.5358399
• Log P: 1.5373725
• Molar Refractivity: 149.1098 cm^3
• Polarizability: 52.601185 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.18
• LOG S: -5.76
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6