N-[(2R,3R)-1'-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase ID: 478952
• Molecular Formular: C26H34N2O3S
• Molecular Mass: 454.62476
• Monoisotopic Mass: 454.22901396
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1cc(c(c(c1)C)O)C)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C26H34N2O3S/c1-17-13-19(14-18(2)24(17)30)15-28-11-9-26(10-12-28)21-8-6-5-7-20(21)23(25(26)31-3)27-22(29)16-32-4/h5-8,13-14,23,25,30H,9-12,15-16H2,1-4H3,(H,27,29)/t23-,25+/m1/s1
• InChIKey: PCSFDWLYGQIPMS-NOZRDPDXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• Synonyms: N-[(2R*,3R*)-1'-(4-hydroxy-3,5-dimethylbenzyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.216186
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2847062
• LogD (pH = 7.4): 3.04883
• Log P: 3.9566796
• Molar Refractivity: 132.2194 cm^3
• Polarizability: 51.180798 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.69
• LOG S: -5.16
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4