N-{2-[(2R,3R)-2-methoxy-3-(2-phenylacetamido)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-oxoethyl}acetamide

• ChemBase ID: 328481
• Molecular Formular: C26H31N3O4
• Molecular Mass: 449.54204
• Monoisotopic Mass: 449.23145649
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1ccccc1)cccc3)CCN(C(=O)CNC(=O)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCN(CC3)C(=O)CNC(=O)C)cccc2
• InChI: InChI=1S/C26H31N3O4/c1-18(30)27-17-23(32)29-14-12-26(13-15-29)21-11-7-6-10-20(21)24(25(26)33-2)28-22(31)16-19-8-4-3-5-9-19/h3-11,24-25H,12-17H2,1-2H3,(H,27,30)(H,28,31)/t24-,25+/m1/s1
• InChIKey: TXRQIOANGAQGNG-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2R,3R)-2-methoxy-3-(2-phenylacetamido)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-oxoethyl}acetamide
• IUPAC Traditional name: N-{2-[(2R,3R)-2-methoxy-3-(2-phenylacetamido)-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl]-2-oxoethyl}acetamide
• Synonyms: N-[(2R*,3R*)-1'-(N-acetylglycyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.877038
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.97233623
• LogD (pH = 7.4): 0.972335
• Log P: 0.9723363
• Molar Refractivity: 124.8599 cm^3
• Polarizability: 48.56102 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.11
• LOG S: -3.96
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5