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

• ChemBase ID: 330141
• Molecular Formular: C24H29FN2O2S
• Molecular Mass: 428.5626632
• Monoisotopic Mass: 428.1933774
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1cc(F)ccc1)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1cccc(c1)F
• InChI: InChI=1S/C24H29FN2O2S/c1-29-23-22(26-21(28)16-30-2)19-8-3-4-9-20(19)24(23)10-12-27(13-11-24)15-17-6-5-7-18(25)14-17/h3-9,14,22-23H,10-13,15-16H2,1-2H3,(H,26,28)/t22-,23+/m1/s1
• InChIKey: JSIWMMFJKLWSFH-PKTZIBPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.049842
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.70142627
• LogD (pH = 7.4): 2.4659226
• Log P: 3.4971352
• Molar Refractivity: 120.3725 cm^3
• Polarizability: 46.693775 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: 3.6
• LOG S: -4.77
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4