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

• ChemBase ID: 329841
• Molecular Formular: C29H36N2O3
• Molecular Mass: 460.60774
• Monoisotopic Mass: 460.27259302
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)COC)cccc3)CCN(C/C(=C/c1ccccc1)/C)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)COC)c2c(C31CCN(CC3)C/C(=C/c1ccccc1)/C)cccc2
• InChI: InChI=1S/C29H36N2O3/c1-4-18-34-28-27(30-26(32)21-33-3)24-12-8-9-13-25(24)29(28)14-16-31(17-15-29)20-22(2)19-23-10-6-5-7-11-23/h4-13,19,27-28H,1,14-18,20-21H2,2-3H3,(H,30,32)/b22-19+/t27-,28+/m1/s1
• InChIKey: LDJIOAKHLIQXSM-KWSKBDCYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.975168
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.898097
• LogD (pH = 7.4): 2.4359052
• Log P: 4.1512637
• Molar Refractivity: 137.8926 cm^3
• Polarizability: 53.498234 Å^3
• Polar Surface Area: 50.8 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: 4.35
• LOG S: -4.86
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8