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

• ChemBase ID: 331718
• Molecular Formular: C29H36N2O4
• Molecular Mass: 476.60714
• Monoisotopic Mass: 476.26750764
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)COc1ccccc1)cccc3)CCN(C(=O)C1CCCCC1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2c(C31CCN(CC3)C(=O)C1CCCCC1)cccc2
• InChI: InChI=1S/C29H36N2O4/c1-34-27-26(30-25(32)20-35-22-12-6-3-7-13-22)23-14-8-9-15-24(23)29(27)16-18-31(19-17-29)28(33)21-10-4-2-5-11-21/h3,6-9,12-15,21,26-27H,2,4-5,10-11,16-20H2,1H3,(H,30,32)/t26-,27+/m1/s1
• InChIKey: BLGPTXRVCFPMMA-SXOMAYOGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.640615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8736842
• LogD (pH = 7.4): 3.8736832
• Log P: 3.8736856
• Molar Refractivity: 134.4988 cm^3
• Polarizability: 52.821716 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: 3.46
• LOG S: -5.43
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5