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

• ChemBase ID: 461376
• Molecular Formular: C24H29ClN2O2S
• Molecular Mass: 445.01726
• Monoisotopic Mass: 444.16382686
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(CC2)Cc1ccc(Cl)cc1
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C24H29ClN2O2S/c1-29-23-22(26-21(28)16-30-2)19-5-3-4-6-20(19)24(23)11-13-27(14-12-24)15-17-7-9-18(25)10-8-17/h3-10,22-23H,11-16H2,1-2H3,(H,26,28)/t22-,23+/m1/s1
• InChIKey: CGFMTUSODGLXOQ-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1735879
• LogD (pH = 7.4): 2.939408
• Log P: 3.9584777
• Molar Refractivity: 124.9609 cm^3
• Polarizability: 48.904385 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.112968

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.17
• LOG S: -5.15
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4