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

• ChemBase ID: 343057
• Molecular Formular: C27H28N2O5
• Molecular Mass: 460.52162
• Monoisotopic Mass: 460.19982201
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)COc1ccccc1)cccc3)CCN(C(=O)c1cocc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2c(C31CCN(CC3)C(=O)c1cocc1)cccc2
• InChI: InChI=1S/C27H28N2O5/c1-32-25-24(28-23(30)18-34-20-7-3-2-4-8-20)21-9-5-6-10-22(21)27(25)12-14-29(15-13-27)26(31)19-11-16-33-17-19/h2-11,16-17,24-25H,12-15,18H2,1H3,(H,28,30)/t24-,25+/m1/s1
• InChIKey: MXNLWWUKKPZKRX-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.243513
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7546031
• LogD (pH = 7.4): 2.7545977
• Log P: 2.7546031
• Molar Refractivity: 126.4805 cm^3
• Polarizability: 48.75927 Å^3
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.43
• LOG S: -4.87
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 5