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

• ChemBase ID: 330088
• Molecular Formular: C29H30N2O4
• Molecular Mass: 470.5595
• Monoisotopic Mass: 470.22055745
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1ccccc1)cccc3)CCN(C(=O)c1ccc(cc1)O)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCN(CC3)C(=O)c1ccc(cc1)O)cccc2
• InChI: InChI=1S/C29H30N2O4/c1-35-27-26(30-25(33)19-20-7-3-2-4-8-20)23-9-5-6-10-24(23)29(27)15-17-31(18-16-29)28(34)21-11-13-22(32)14-12-21/h2-14,26-27,32H,15-19H2,1H3,(H,30,33)/t26-,27+/m1/s1
• InChIKey: NFAROXMHWZISMX-SXOMAYOGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 51.80168 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.462111
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6277578
• LogD (pH = 7.4): 3.5923715
• Log P: 3.6282287
• Molar Refractivity: 134.7078 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 3.09
• LOG S: -6.36