N-[(2R,3R)-1'-[(3,5-difluorophenyl)methyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase ID: 362320
• Molecular Formular: C26H32F2N2O3
• Molecular Mass: 458.5406864
• Monoisotopic Mass: 458.23809933
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(Cc1cc(cc(c1)F)F)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1cc(F)cc(c1)F)cccc2
• InChI: InChI=1S/C26H32F2N2O3/c1-3-23(31)29-24-21-6-4-5-7-22(21)26(25(24)33-13-12-32-2)8-10-30(11-9-26)17-18-14-19(27)16-20(28)15-18/h4-7,14-16,24-25H,3,8-13,17H2,1-2H3,(H,29,31)/t24-,25+/m1/s1
• InChIKey: TZXCTVWXFXYBAB-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-[(3,5-difluorophenyl)methyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[(3,5-difluorophenyl)methyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N-[(2R*,3R*)-1'-(3,5-difluorobenzyl)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.205023
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.961143
• LogD (pH = 7.4): 2.7328427
• Log P: 3.6798227
• Molar Refractivity: 123.7791 cm^3
• Polarizability: 47.69186 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: 3.75
• LOG S: -4.92
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6