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

• ChemBase ID: 330851
• Molecular Formular: C29H29F3N2O2
• Molecular Mass: 494.5479696
• Monoisotopic Mass: 494.21811284
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1ccccc1)cccc3)CCN(Cc1c(c(ccc1F)F)F)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCN(CC3)Cc1c(F)ccc(c1F)F)cccc2
• InChI: InChI=1S/C29H29F3N2O2/c1-36-28-27(33-25(35)17-19-7-3-2-4-8-19)20-9-5-6-10-22(20)29(28)13-15-34(16-14-29)18-21-23(30)11-12-24(31)26(21)32/h2-12,27-28H,13-18H2,1H3,(H,33,35)/t27-,28+/m1/s1
• InChIKey: GHJIAJAYCWQXDV-IZLXSDGUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.544443
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4829135
• LogD (pH = 7.4): 4.2522607
• Log P: 5.003304
• Molar Refractivity: 133.047 cm^3
• Polarizability: 50.719612 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.94
• LOG S: -6.45
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5