N-[(2R,3R)-1'-(1-benzofuran-2-ylmethyl)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase ID: 344669
• Molecular Formular: C27H32N2O3
• Molecular Mass: 432.55458
• Monoisotopic Mass: 432.24129289
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(Cc1oc3c(c1)cccc3)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1cc3c(o1)cccc3)cccc2
• InChI: InChI=1S/C27H32N2O3/c1-3-24(30)28-25-21-10-6-7-11-22(21)27(26(25)31-4-2)13-15-29(16-14-27)18-20-17-19-9-5-8-12-23(19)32-20/h5-12,17,25-26H,3-4,13-16,18H2,1-2H3,(H,28,30)/t25-,26+/m1/s1
• InChIKey: CHVOYTZVVOLCED-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-(1-benzofuran-2-ylmethyl)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: N-[(2R,3R)-1'-(1-benzofuran-2-ylmethyl)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N-[(2R*,3R*)-1'-(1-benzofuran-2-ylmethyl)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.388549
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5849738
• LogD (pH = 7.4): 2.0693808
• Log P: 3.8773267
• Molar Refractivity: 125.77 cm^3
• Polarizability: 50.22383 Å^3
• Polar Surface Area: 54.71 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: 4.49
• LOG S: -5.2
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 3