N-[(2R,3R)-2-ethoxy-1'-{[2-(furan-2-yl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase ID: 348476
• Molecular Formular: C29H34N2O3
• Molecular Mass: 458.59186
• Monoisotopic Mass: 458.25694296
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(Cc1c(c3occc3)cccc1)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1ccccc1c1ccco1)cccc2
• InChI: InChI=1S/C29H34N2O3/c1-3-26(32)30-27-23-12-7-8-13-24(23)29(28(27)33-4-2)15-17-31(18-16-29)20-21-10-5-6-11-22(21)25-14-9-19-34-25/h5-14,19,27-28H,3-4,15-18,20H2,1-2H3,(H,30,32)/t27-,28+/m1/s1
• InChIKey: VQDWXKNZBMWSAB-IZLXSDGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-ethoxy-1'-{[2-(furan-2-yl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: N-[(2R,3R)-2-ethoxy-1'-{[2-(furan-2-yl)phenyl]methyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N-{(2R*,3R*)-2-ethoxy-1'-[2-(2-furyl)benzyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.561178
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7584145
• LogD (pH = 7.4): 3.5280316
• Log P: 4.5056744
• Molar Refractivity: 134.5785 cm^3
• Polarizability: 53.67457 Å^3
• Polar Surface Area: 54.71 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: 4.9
• LOG S: -5.31
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 4