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

• ChemBase ID: 504265
• Molecular Formular: C24H28ClFN2O2S
• Molecular Mass: 463.0077232
• Monoisotopic Mass: 462.15440505
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1c(cc(cc1)F)Cl)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C24H28ClFN2O2S/c1-30-23-22(27-21(29)15-31-2)18-5-3-4-6-19(18)24(23)9-11-28(12-10-24)14-16-7-8-17(26)13-20(16)25/h3-8,13,22-23H,9-12,14-15H2,1-2H3,(H,27,29)/t22-,23+/m1/s1
• InChIKey: LIBQOLBBUNAXBT-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.659589
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4130839
• LogD (pH = 7.4): 3.186286
• Log P: 4.1011796
• Molar Refractivity: 125.1773 cm^3
• Polarizability: 48.580463 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: 4.32
• LOG S: -5.1
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4