N-[(2R,3R)-1'-{[4-(2-hydroxyethoxy)phenyl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase ID: 448358
• Molecular Formular: C26H34N2O4S
• Molecular Mass: 470.62416
• Monoisotopic Mass: 470.22392858
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(CC2)Cc1ccc(cc1)OCCO
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1ccc(cc1)OCCO
• InChI: InChI=1S/C26H34N2O4S/c1-31-25-24(27-23(30)18-33-2)21-5-3-4-6-22(21)26(25)11-13-28(14-12-26)17-19-7-9-20(10-8-19)32-16-15-29/h3-10,24-25,29H,11-18H2,1-2H3,(H,27,30)/t24-,25+/m1/s1
• InChIKey: KTEGUWPRLGZBNI-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-{[4-(2-hydroxyethoxy)phenyl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-[(2R,3R)-1'-{[4-(2-hydroxyethoxy)phenyl]methyl}-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• Synonyms: N-{(2R*,3R*)-1'-[4-(2-hydroxyethoxy)benzyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.128008
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.3173257
• LogD (pH = 7.4): 1.4431942
• Log P: 2.5066597
• Molar Refractivity: 132.9116 cm^3
• Polarizability: 52.02201 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.5
• LOG S: -4.22
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 7