N-[(2R,3R)-2-methoxy-1'-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide

• ChemBase ID: 352826
• Molecular Formular: C32H36N2O3
• Molecular Mass: 496.63984
• Monoisotopic Mass: 496.27259302
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1ccccc1)cccc3)CCN(CC2)C/C=C/c1ccc(cc1)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCN(CC3)C/C=C/c1ccc(cc1)OC)cccc2
• InChI: InChI=1S/C32H36N2O3/c1-36-26-16-14-24(15-17-26)11-8-20-34-21-18-32(19-22-34)28-13-7-6-12-27(28)30(31(32)37-2)33-29(35)23-25-9-4-3-5-10-25/h3-17,30-31H,18-23H2,1-2H3,(H,33,35)/b11-8+/t30-,31+/m1/s1
• InChIKey: FXTXWZAVRGDWTM-BUWLEHTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-methoxy-1'-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• IUPAC Traditional name: N-[(2R,3R)-2-methoxy-1'-[(2E)-3-(4-methoxyphenyl)prop-2-en-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• Synonyms: N-{(2R*,3R*)-2-methoxy-1'-[(2E)-3-(4-methoxyphenyl)-2-propen-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.429798
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9731859
• LogD (pH = 7.4): 3.6655357
• Log P: 5.027443
• Molar Refractivity: 149.1796 cm^3
• Polarizability: 57.802235 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.92
• LOG S: -6.49
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6