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

• ChemBase ID: 506539
• Molecular Formular: C25H32N2O2S
• Molecular Mass: 424.59878
• Monoisotopic Mass: 424.21844927
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(Cc1c(C)cccc1)CC2
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)Cc1ccccc1C
• InChI: InChI=1S/C25H32N2O2S/c1-18-8-4-5-9-19(18)16-27-14-12-25(13-15-27)21-11-7-6-10-20(21)23(24(25)29-2)26-22(28)17-30-3/h4-11,23-24H,12-17H2,1-3H3,(H,26,28)/t23-,24+/m1/s1
• InChIKey: PPIXBRUIPBQYGE-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.1279955
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9994128
• LogD (pH = 7.4): 2.7520704
• Log P: 3.8678546
• Molar Refractivity: 125.1973 cm^3
• Polarizability: 48.823456 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: 3.91
• LOG S: -4.62
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4