N-[(2R,3R)-2-(pyridin-3-ylmethoxy)-1'-(4,4,4-trifluorobutanoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase ID: 435475
• Molecular Formular: C26H30F3N3O3
• Molecular Mass: 489.5299096
• Monoisotopic Mass: 489.2239265
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)CC)OCc1cnccc1)CCN(C(=O)CCC(F)(F)F)CC2
• Canonical SMILES: CCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OCc1cccnc1)CCN(CC2)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C26H30F3N3O3/c1-2-21(33)31-23-19-7-3-4-8-20(19)25(24(23)35-17-18-6-5-13-30-16-18)11-14-32(15-12-25)22(34)9-10-26(27,28)29/h3-8,13,16,23-24H,2,9-12,14-15,17H2,1H3,(H,31,33)/t23-,24+/m1/s1
• InChIKey: WNASUAILHAQJKU-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.177182
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7257347
• LogD (pH = 7.4): 2.7850564
• Log P: 2.7858822
• Molar Refractivity: 124.4283 cm^3
• Polarizability: 47.510654 Å^3
• Polar Surface Area: 71.53 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: 1.15
• LOG S: -5.8
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6