N-[(2R,3R)-2-methoxy-1'-(4,4,4-trifluorobutanoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide

• ChemBase ID: 378259
• Molecular Formular: C26H29F3N2O4
• Molecular Mass: 490.5146696
• Monoisotopic Mass: 490.20794208
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)COc1ccccc1)cccc3)CCN(C(=O)CCC(F)(F)F)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2c(C31CCN(CC3)C(=O)CCC(F)(F)F)cccc2
• InChI: InChI=1S/C26H29F3N2O4/c1-34-24-23(30-21(32)17-35-18-7-3-2-4-8-18)19-9-5-6-10-20(19)25(24)13-15-31(16-14-25)22(33)11-12-26(27,28)29/h2-10,23-24H,11-17H2,1H3,(H,30,32)/t23-,24+/m1/s1
• InChIKey: HDLOJBCZDDYCJS-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-methoxy-1'-(4,4,4-trifluorobutanoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• IUPAC Traditional name: N-[(2R,3R)-2-methoxy-1'-(4,4,4-trifluorobutanoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• Synonyms: N-[(2R*,3R*)-2-methoxy-1'-(4,4,4-trifluorobutanoyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.669154
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0954492
• LogD (pH = 7.4): 3.0954473
• Log P: 3.0954494
• Molar Refractivity: 123.3078 cm^3
• Polarizability: 47.264763 Å^3
• Polar Surface Area: 67.87 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: 1.9
• LOG S: -5.43
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6