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

• ChemBase ID: 320258
• Molecular Formular: C25H32N4O3
• Molecular Mass: 436.54658
• Monoisotopic Mass: 436.2474409
• SMILES: C12(c3c([C@@H](NC(=O)C(C)C)[C@@H]1OC)cccc3)CCN(C(=O)/C=C/c1cn(nc1)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)C(C)C)c2c(C31CCN(CC3)C(=O)/C=C/c1cnn(c1)C)cccc2
• InChI: InChI=1S/C25H32N4O3/c1-17(2)24(31)27-22-19-7-5-6-8-20(19)25(23(22)32-4)11-13-29(14-12-25)21(30)10-9-18-15-26-28(3)16-18/h5-10,15-17,22-23H,11-14H2,1-4H3,(H,27,31)/b10-9+/t22-,23+/m1/s1
• InChIKey: YESCAEBXWVMWIK-XCRVJHMQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.300719
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2740238
• LogD (pH = 7.4): 2.2740924
• Log P: 2.2740939
• Molar Refractivity: 135.8555 cm^3
• Polarizability: 47.594032 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.54
• LOG S: -5.67
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3