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

• ChemBase ID: 392061
• Molecular Formular: C24H28F2N2O2S
• Molecular Mass: 446.5531264
• Monoisotopic Mass: 446.18395559
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1c(c(F)ccc1)F)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1cccc(c1F)F
• InChI: InChI=1S/C24H28F2N2O2S/c1-30-23-22(27-20(29)15-31-2)17-7-3-4-8-18(17)24(23)10-12-28(13-11-24)14-16-6-5-9-19(25)21(16)26/h3-9,22-23H,10-15H2,1-2H3,(H,27,29)/t22-,23+/m1/s1
• InChIKey: IIJQTCASFVEBLH-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.655039
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9832805
• LogD (pH = 7.4): 2.7572842
• Log P: 3.639837
• Molar Refractivity: 120.5889 cm^3
• Polarizability: 46.369534 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.67
• LOG S: -4.94
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4