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

• ChemBase ID: 355216
• 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/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2OC)NC(=O)Cc1ccccc1
• InChI: InChI=1S/C32H36N2O3/c1-36-28-17-9-6-13-25(28)14-10-20-34-21-18-32(19-22-34)27-16-8-7-15-26(27)30(31(32)37-2)33-29(35)23-24-11-4-3-5-12-24/h3-17,30-31H,18-23H2,1-2H3,(H,33,35)/b14-10+/t30-,31+/m1/s1
• InChIKey: MAAGVKXUCYVRKL-ZDAMPBKHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-methoxy-1'-[(2E)-3-(2-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-(2-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-(2-methoxyphenyl)-2-propen-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.396672
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1056514
• LogD (pH = 7.4): 3.8459823
• Log P: 5.027443
• Molar Refractivity: 149.1796 cm^3
• Polarizability: 57.804573 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: -6.64
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6