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

• ChemBase ID: 421983
• Molecular Formular: C29H34N2O4
• Molecular Mass: 474.59126
• Monoisotopic Mass: 474.25185758
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OC)cccc3)CCN(Cc1c(c(c(cc1)OC)C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)Cc1ccc(c(c1C)C)OC)cccc2
• InChI: InChI=1S/C29H34N2O4/c1-19-20(2)24(33-3)12-11-21(19)18-31-15-13-29(14-16-31)23-9-6-5-8-22(23)26(27(29)34-4)30-28(32)25-10-7-17-35-25/h5-12,17,26-27H,13-16,18H2,1-4H3,(H,30,32)/t26-,27+/m1/s1
• InChIKey: BEUWTDFSNSXXCH-SXOMAYOGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.208324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7262529
• LogD (pH = 7.4): 3.4904213
• Log P: 4.5244513
• Molar Refractivity: 137.2829 cm^3
• Polarizability: 52.5926 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: 4.52
• LOG S: -5.73
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 4