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

• ChemBase ID: 341379
• Molecular Formular: C28H30N2O4S
• Molecular Mass: 490.6138
• Monoisotopic Mass: 490.19262845
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)COc1ccccc1)cccc3)CCN(C(=O)Cc1cscc1)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2c(C31CCN(CC3)C(=O)Cc1cscc1)cccc2
• InChI: InChI=1S/C28H30N2O4S/c1-33-27-26(29-24(31)18-34-21-7-3-2-4-8-21)22-9-5-6-10-23(22)28(27)12-14-30(15-13-28)25(32)17-20-11-16-35-19-20/h2-11,16,19,26-27H,12-15,17-18H2,1H3,(H,29,31)/t26-,27+/m1/s1
• InChIKey: NTUIRQMRIOHXKA-SXOMAYOGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.518733
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.374965
• LogD (pH = 7.4): 3.374962
• Log P: 3.374965
• Molar Refractivity: 135.1243 cm^3
• Polarizability: 52.589794 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.82
• LOG S: -5.52
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6