N-[(2R,3R)-1'-[(3,5-dimethylphenyl)methyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide

• ChemBase ID: 698972
• Molecular Formular: C28H38N2O3
• Molecular Mass: 450.61292
• Monoisotopic Mass: 450.28824309
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(Cc1cc(cc(c1)C)C)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1cc(C)cc(c1)C)cccc2
• InChI: InChI=1S/C28H38N2O3/c1-5-25(31)29-26-23-8-6-7-9-24(23)28(27(26)33-15-14-32-4)10-12-30(13-11-28)19-22-17-20(2)16-21(3)18-22/h6-9,16-18,26-27H,5,10-15,19H2,1-4H3,(H,29,31)/t26-,27+/m1/s1
• InChIKey: LUHVYIUITGCLQS-SXOMAYOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-[(3,5-dimethylphenyl)methyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[(3,5-dimethylphenyl)methyl]-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N-[(2R*,3R*)-1'-(3,5-dimethylbenzyl)-2-(2-methoxyethoxy)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.501887
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5803932
• LogD (pH = 7.4): 3.3381681
• Log P: 4.421262
• Molar Refractivity: 133.4287 cm^3
• Polarizability: 51.89518 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.46
• LOG S: -5.34
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6