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

• ChemBase ID: 436407
• Molecular Formular: C27H32N4O2S
• Molecular Mass: 476.63358
• Monoisotopic Mass: 476.22459728
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1cn(nc1)c1ccccc1)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C27H32N4O2S/c1-33-26-25(29-24(32)19-34-2)22-10-6-7-11-23(22)27(26)12-14-30(15-13-27)17-20-16-28-31(18-20)21-8-4-3-5-9-21/h3-11,16,18,25-26H,12-15,17,19H2,1-2H3,(H,29,32)/t25-,26+/m1/s1
• InChIKey: WEJDISXDZDXLQJ-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.963352
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7228196
• LogD (pH = 7.4): 2.4946172
• Log P: 3.4402516
• Molar Refractivity: 138.5178 cm^3
• Polarizability: 54.13271 Å^3
• Polar Surface Area: 59.39 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: 3.51
• LOG S: -5.7
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5