N-[(2R,3R)-1'-[(4-chlorophenyl)methyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase ID: 357657
• Molecular Formular: C26H31ClN2O2S
• Molecular Mass: 471.05454
• Monoisotopic Mass: 470.17947692
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)CSC)cccc3)CCN(CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)CSC)c2c(C31CCN(CC3)Cc1ccc(cc1)Cl)cccc2
• InChI: InChI=1S/C26H31ClN2O2S/c1-3-16-31-25-24(28-23(30)18-32-2)21-6-4-5-7-22(21)26(25)12-14-29(15-13-26)17-19-8-10-20(27)11-9-19/h3-11,24-25H,1,12-18H2,2H3,(H,28,30)/t24-,25+/m1/s1
• InChIKey: AVFIMILVUHHYNC-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-[(4-chlorophenyl)methyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[(4-chlorophenyl)methyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• Synonyms: N-[(2R*,3R*)-2-(allyloxy)-1'-(4-chlorobenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.159685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.904838
• LogD (pH = 7.4): 3.6706583
• Log P: 4.689728
• Molar Refractivity: 134.1236 cm^3
• Polarizability: 52.348587 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.95
• LOG S: -5.76
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7