N-[(2R,3R)-2-methoxy-1'-[(5-methylfuran-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide

• ChemBase ID: 648407
• Molecular Formular: C28H32N2O3
• Molecular Mass: 444.56528
• Monoisotopic Mass: 444.24129289
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)Cc1ccccc1)cccc3)CCN(Cc1oc(cc1)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)Cc2ccccc2)c2c(C31CCN(CC3)Cc1ccc(o1)C)cccc2
• InChI: InChI=1S/C28H32N2O3/c1-20-12-13-22(33-20)19-30-16-14-28(15-17-30)24-11-7-6-10-23(24)26(27(28)32-2)29-25(31)18-21-8-4-3-5-9-21/h3-13,26-27H,14-19H2,1-2H3,(H,29,31)/t26-,27+/m1/s1
• InChIKey: UDAZMNRLOVXHNQ-SXOMAYOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-methoxy-1'-[(5-methylfuran-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• IUPAC Traditional name: N-[(2R,3R)-2-methoxy-1'-[(5-methylfuran-2-yl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• Synonyms: N-{(2R*,3R*)-2-methoxy-1'-[(5-methyl-2-furyl)methyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.02019
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7282596
• LogD (pH = 7.4): 2.3923862
• Log P: 3.8350062
• Molar Refractivity: 129.9384 cm^3
• Polarizability: 50.368313 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: 4.26
• LOG S: -5.79
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 5