N-[(2R,3R)-1'-[(3-chloro-4-hydroxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-fluorobenzamide

• ChemBase ID: 388048
• Molecular Formular: C28H28ClFN2O3
• Molecular Mass: 494.9849232
• Monoisotopic Mass: 494.17724867
• SMILES: C12(c3c([C@@H](NC(=O)c4cc(F)ccc4)[C@@H]1OC)cccc3)CCN(Cc1cc(c(cc1)O)Cl)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cccc(c2)F)c2c(C31CCN(CC3)Cc1ccc(c(c1)Cl)O)cccc2
• InChI: InChI=1S/C28H28ClFN2O3/c1-35-26-25(31-27(34)19-5-4-6-20(30)16-19)21-7-2-3-8-22(21)28(26)11-13-32(14-12-28)17-18-9-10-24(33)23(29)15-18/h2-10,15-16,25-26,33H,11-14,17H2,1H3,(H,31,34)/t25-,26+/m1/s1
• InChIKey: HYHPIXHTTCIPGQ-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-[(3-chloro-4-hydroxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-fluorobenzamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[(3-chloro-4-hydroxyphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-fluorobenzamide
• Synonyms: N-[(2R*,3R*)-1'-(3-chloro-4-hydroxybenzyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.743847
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3375232
• LogD (pH = 7.4): 3.994651
• Log P: 4.2416406
• Molar Refractivity: 135.3485 cm^3
• Polarizability: 51.826267 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.88
• LOG S: -6.25
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4