N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[(2,3,6-trifluorophenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase ID: 658559
• Molecular Formular: C26H31F3N2O3
• Molecular Mass: 476.5311496
• Monoisotopic Mass: 476.22867752
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(Cc1c(c(ccc1F)F)F)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1c(F)ccc(c1F)F)cccc2
• InChI: InChI=1S/C26H31F3N2O3/c1-3-22(32)30-24-17-6-4-5-7-19(17)26(25(24)34-15-14-33-2)10-12-31(13-11-26)16-18-20(27)8-9-21(28)23(18)29/h4-9,24-25H,3,10-16H2,1-2H3,(H,30,32)/t24-,25+/m1/s1
• InChIKey: LCXRDUPWDXPROS-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[(2,3,6-trifluorophenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[(2,3,6-trifluorophenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N-[(2R*,3R*)-2-(2-methoxyethoxy)-1'-(2,3,6-trifluorobenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.617064
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3021339
• LogD (pH = 7.4): 3.071482
• Log P: 3.8225245
• Molar Refractivity: 123.9955 cm^3
• Polarizability: 47.40976 Å^3
• Polar Surface Area: 50.8 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: 3.82
• LOG S: -4.99
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6