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

• ChemBase ID: 469755
• Molecular Formular: C28H30N2O2S
• Molecular Mass: 458.615
• Monoisotopic Mass: 458.20279921
• SMILES: C12(c3c([C@@H](NC(=O)c4cscc4)[C@@H]1OC)cccc3)CCN(CC2)C/C=C/c1ccccc1
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cscc2)c2c(C31CCN(CC3)C/C=C/c1ccccc1)cccc2
• InChI: InChI=1S/C28H30N2O2S/c1-32-26-25(29-27(31)22-13-19-33-20-22)23-11-5-6-12-24(23)28(26)14-17-30(18-15-28)16-7-10-21-8-3-2-4-9-21/h2-13,19-20,25-26H,14-18H2,1H3,(H,29,31)/b10-7+/t25-,26+/m1/s1
• InChIKey: FEGLXVOWRDNLNC-IFNGIAJFSA-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]thiophene-3-carboxamide
• 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]thiophene-3-carboxamide
• Synonyms: N-{(2R*,3R*)-2-methoxy-1'-[(2E)-3-phenyl-2-propen-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.839172
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8929015
• LogD (pH = 7.4): 3.565347
• Log P: 4.9853907
• Molar Refractivity: 135.7708 cm^3
• Polarizability: 51.86365 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: 4.78
• LOG S: -6.38
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5