N-[(2R,3R)-2-ethoxy-1'-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide

• ChemBase ID: 362599
• Molecular Formular: C28H32N2O5
• Molecular Mass: 476.56408
• Monoisotopic Mass: 476.23112213
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OCC)cccc3)CCN(Cc1cc(c(cc1)OC)O)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)Cc1ccc(c(c1)O)OC)cccc2
• InChI: InChI=1S/C28H32N2O5/c1-3-34-26-25(29-27(32)24-9-6-16-35-24)20-7-4-5-8-21(20)28(26)12-14-30(15-13-28)18-19-10-11-23(33-2)22(31)17-19/h4-11,16-17,25-26,31H,3,12-15,18H2,1-2H3,(H,29,32)/t25-,26+/m1/s1
• InChIKey: OHHVLOYWFKPFEO-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-ethoxy-1'-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• IUPAC Traditional name: N-[(2R,3R)-2-ethoxy-1'-[(3-hydroxy-4-methoxyphenyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide
• Synonyms: N-[(2R*,3R*)-2-ethoxy-1'-(3-hydroxy-4-methoxybenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.871139
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.75910985
• LogD (pH = 7.4): 2.5220468
• Log P: 3.395356
• Molar Refractivity: 133.93 cm^3
• Polarizability: 51.514343 Å^3
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.42
• LOG S: -5.15
• Polar Surface Area: 84.17 Å^2
• Rotatable Bonds: 4