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

• ChemBase ID: 346372
• Molecular Formular: C28H32N2O3
• Molecular Mass: 444.56528
• Monoisotopic Mass: 444.24129289
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OC)cccc3)CCN(Cc1cc(c(cc1)C)C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)Cc1ccc(c(c1)C)C)cccc2
• InChI: InChI=1S/C28H32N2O3/c1-19-10-11-21(17-20(19)2)18-30-14-12-28(13-15-30)23-8-5-4-7-22(23)25(26(28)32-3)29-27(31)24-9-6-16-33-24/h4-11,16-17,25-26H,12-15,18H2,1-3H3,(H,29,31)/t25-,26+/m1/s1
• InChIKey: HMAVMRXQOUKCCW-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.321094
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8499877
• LogD (pH = 7.4): 3.6092117
• Log P: 4.682122
• Molar Refractivity: 130.8197 cm^3
• Polarizability: 50.07795 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.65
• LOG S: -6.07
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 4