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

• ChemBase ID: 362344
• Molecular Formular: C27H28N2O4S
• Molecular Mass: 476.58722
• Monoisotopic Mass: 476.17697839
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)COc1ccccc1)cccc3)CCN(C(=O)c1cscc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2c(C31CCN(CC3)C(=O)c1cscc1)cccc2
• InChI: InChI=1S/C27H28N2O4S/c1-32-25-24(28-23(30)17-33-20-7-3-2-4-8-20)21-9-5-6-10-22(21)27(25)12-14-29(15-13-27)26(31)19-11-16-34-18-19/h2-11,16,18,24-25H,12-15,17H2,1H3,(H,28,30)/t24-,25+/m1/s1
• InChIKey: DFLNHIHHAUGFNQ-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.395856
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3947995
• LogD (pH = 7.4): 3.394796
• Log P: 3.3947997
• Molar Refractivity: 131.0729 cm^3
• Polarizability: 50.550316 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: 3.03
• LOG S: -5.8
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5