N-[(2R,3R)-2-ethoxy-1'-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase ID: 613660
• Molecular Formular: C28H33FN4O2
• Molecular Mass: 476.5856232
• Monoisotopic Mass: 476.25875454
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(Cc1c(n3nccc3)ccc(c1)F)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1cc(F)ccc1n1cccn1)cccc2
• InChI: InChI=1S/C28H33FN4O2/c1-3-25(34)31-26-22-8-5-6-9-23(22)28(27(26)35-4-2)12-16-32(17-13-28)19-20-18-21(29)10-11-24(20)33-15-7-14-30-33/h5-11,14-15,18,26-27H,3-4,12-13,16-17,19H2,1-2H3,(H,31,34)/t26-,27+/m1/s1
• InChIKey: CGJQSXZJTXDDFD-SXOMAYOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-ethoxy-1'-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: N-[(2R,3R)-2-ethoxy-1'-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N-{(2R*,3R*)-2-ethoxy-1'-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.336737
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3674508
• LogD (pH = 7.4): 3.1414707
• Log P: 4.026723
• Molar Refractivity: 135.6295 cm^3
• Polarizability: 52.5479 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.32
• LOG S: -5.61
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 4