N-[(2R,3R)-2-methoxy-1'-(4-methyl-2-oxopentanoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide

• ChemBase ID: 374782
• Molecular Formular: C28H34N2O5
• Molecular Mass: 478.57996
• Monoisotopic Mass: 478.2467722
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)COc1ccccc1)cccc3)CCN(C(=O)C(=O)CC(C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2c(C31CCN(CC3)C(=O)C(=O)CC(C)C)cccc2
• InChI: InChI=1S/C28H34N2O5/c1-19(2)17-23(31)27(33)30-15-13-28(14-16-30)22-12-8-7-11-21(22)25(26(28)34-3)29-24(32)18-35-20-9-5-4-6-10-20/h4-12,19,25-26H,13-18H2,1-3H3,(H,29,32)/t25-,26+/m1/s1
• InChIKey: JUNBEGPJYWJGRZ-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-methoxy-1'-(4-methyl-2-oxopentanoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• IUPAC Traditional name: N-[(2R,3R)-2-methoxy-1'-(4-methyl-2-oxopentanoyl)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• Synonyms: N-[(2R*,3R*)-2-methoxy-1'-(4-methyl-2-oxopentanoyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.539793
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4815266
• LogD (pH = 7.4): 3.4815238
• Log P: 3.4815266
• Molar Refractivity: 132.4191 cm^3
• Polarizability: 51.787525 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.25
• LOG S: -5.19
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 6