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

• ChemBase ID: 483760
• Molecular Formular: C26H32N2O2S
• Molecular Mass: 436.60948
• Monoisotopic Mass: 436.21844927
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)CSC)cccc3)CCN(CC2)C/C=C/c1ccccc1
• Canonical SMILES: CSCC(=O)N[C@@H]1c2ccccc2C2([C@H]1OC)CCN(CC2)C/C=C/c1ccccc1
• InChI: InChI=1S/C26H32N2O2S/c1-30-25-24(27-23(29)19-31-2)21-12-6-7-13-22(21)26(25)14-17-28(18-15-26)16-8-11-20-9-4-3-5-10-20/h3-13,24-25H,14-19H2,1-2H3,(H,27,29)/b11-8+/t24-,25+/m1/s1
• InChIKey: NAEOJAGBVGJXNV-FHAPEGNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-methoxy-1'-[(2E)-3-phenylprop-2-en-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-[(2R,3R)-2-methoxy-1'-[(2E)-3-phenylprop-2-en-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• Synonyms: N-{(2R*,3R*)-2-methoxy-1'-[(2E)-3-phenyl-2-propen-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.253391
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8718524
• LogD (pH = 7.4): 2.544293
• Log P: 3.9643488
• Molar Refractivity: 130.4747 cm^3
• Polarizability: 50.58687 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.87
• LOG S: -5.41
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5