N-[(2R,3R)-2-methoxy-1'-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase ID: 734510
• Molecular Formular: C26H31N3O3S2
• Molecular Mass: 497.67264
• Monoisotopic Mass: 497.18068387
• SMILES: n1c(oc(c1CN1CCC2(c3c([C@H]([C@@H]2OC)NC(=O)CSC)cccc3)CC1)C)c1sccc1
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C26H31N3O3S2/c1-17-20(27-25(32-17)21-9-6-14-34-21)15-29-12-10-26(11-13-29)19-8-5-4-7-18(19)23(24(26)31-2)28-22(30)16-33-3/h4-9,14,23-24H,10-13,15-16H2,1-3H3,(H,28,30)/t23-,24+/m1/s1
• InChIKey: NMJXSERKTWTRPL-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-methoxy-1'-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-[(2R,3R)-2-methoxy-1'-{[5-methyl-2-(thiophen-2-yl)-1,3-oxazol-4-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• Synonyms: N-((2R*,3R*)-2-methoxy-1'-{[5-methyl-2-(2-thienyl)-1,3-oxazol-4-yl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl)-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.800518
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.91848665
• LogD (pH = 7.4): 2.6818929
• Log P: 3.379276
• Molar Refractivity: 147.4845 cm^3
• Polarizability: 53.741623 Å^3
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.58
• LOG S: -5.56
• Polar Surface Area: 67.6 Å^2
• Rotatable Bonds: 5