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

• ChemBase ID: 320026
• Molecular Formular: C28H32N2O4
• Molecular Mass: 460.56468
• Monoisotopic Mass: 460.23620751
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OC)cccc3)CCN(Cc1cc(c(cc1)OC)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)Cc1ccc(c(c1)C)OC)cccc2
• InChI: InChI=1S/C28H32N2O4/c1-19-17-20(10-11-23(19)32-2)18-30-14-12-28(13-15-30)22-8-5-4-7-21(22)25(26(28)33-3)29-27(31)24-9-6-16-34-24/h4-11,16-17,25-26H,12-15,18H2,1-3H3,(H,29,31)/t25-,26+/m1/s1
• InChIKey: ROZMBXLKIQRZOI-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.252604
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2034073
• LogD (pH = 7.4): 2.9663134
• Log P: 4.0110297
• Molar Refractivity: 132.2417 cm^3
• Polarizability: 50.827946 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.12
• LOG S: -5.63
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 4