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

• ChemBase ID: 394961
• Molecular Formular: C26H32N2O4
• Molecular Mass: 436.54328
• Monoisotopic Mass: 436.23620751
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)COc1ccccc1)cccc3)CCN(C(=O)C(C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2c(C31CCN(CC3)C(=O)C(C)C)cccc2
• InChI: InChI=1S/C26H32N2O4/c1-18(2)25(30)28-15-13-26(14-16-28)21-12-8-7-11-20(21)23(24(26)31-3)27-22(29)17-32-19-9-5-4-6-10-19/h4-12,18,23-24H,13-17H2,1-3H3,(H,27,29)/t23-,24+/m1/s1
• InChIKey: YSMKGQLKSDAFNP-RPWUZVMVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.776451
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.003705
• LogD (pH = 7.4): 3.0037038
• Log P: 3.0037055
• Molar Refractivity: 122.498 cm^3
• Polarizability: 48.025864 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -4.48
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4