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

• ChemBase ID: 371105
• Molecular Formular: C28H38N2O3
• Molecular Mass: 450.61292
• Monoisotopic Mass: 450.28824309
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(Cc1cc(c(cc1C)OC)C)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1cc(C)c(cc1C)OC)cccc2
• InChI: InChI=1S/C28H38N2O3/c1-6-25(31)29-26-22-10-8-9-11-23(22)28(27(26)33-7-2)12-14-30(15-13-28)18-21-16-20(4)24(32-5)17-19(21)3/h8-11,16-17,26-27H,6-7,12-15,18H2,1-5H3,(H,29,31)/t26-,27+/m1/s1
• InChIKey: BHJVTNIEJQRRHP-SXOMAYOGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.422754
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8694307
• LogD (pH = 7.4): 3.633641
• Log P: 4.6673737
• Molar Refractivity: 133.597 cm^3
• Polarizability: 51.87908 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.79
• LOG S: -5.3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3