N-[(2R,3R)-1'-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide

• ChemBase ID: 370035
• Molecular Formular: C27H34N2O3S
• Molecular Mass: 466.63546
• Monoisotopic Mass: 466.22901396
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)CSC)cccc3)CCN(C/C(=C/c1occc1)/C)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)CSC)c2c(C31CCN(CC3)C/C(=C/c1ccco1)/C)cccc2
• InChI: InChI=1S/C27H34N2O3S/c1-4-15-32-26-25(28-24(30)19-33-3)22-9-5-6-10-23(22)27(26)11-13-29(14-12-27)18-20(2)17-21-8-7-16-31-21/h4-10,16-17,25-26H,1,11-15,18-19H2,2-3H3,(H,28,30)/b20-17+/t25-,26+/m1/s1
• InChIKey: ZVDZXDWPUUYWRR-WTFCABQNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[(2E)-3-(furan-2-yl)-2-methylprop-2-en-1-yl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-(methylsulfanyl)acetamide
• Synonyms: N-{(2R*,3R*)-2-(allyloxy)-1'-[(2E)-3-(2-furyl)-2-methyl-2-propen-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2471075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0389237
• LogD (pH = 7.4): 2.7681296
• Log P: 3.9992065
• Molar Refractivity: 136.3103 cm^3
• Polarizability: 52.71755 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.22
• LOG S: -5.59
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 8