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

• ChemBase ID: 322601
• Molecular Formular: C28H38N2O4
• Molecular Mass: 466.61232
• Monoisotopic Mass: 466.28315771
• SMILES: C12(c3c([C@H]([C@@H]1OCC)NC(=O)CC)cccc3)CCN(Cc1cc(c(cc1)OC)OCC)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1ccc(c(c1)OCC)OC)cccc2
• InChI: InChI=1S/C28H38N2O4/c1-5-25(31)29-26-21-10-8-9-11-22(21)28(27(26)34-7-3)14-16-30(17-15-28)19-20-12-13-23(32-4)24(18-20)33-6-2/h8-13,18,26-27H,5-7,14-17,19H2,1-4H3,(H,29,31)/t26-,27+/m1/s1
• InChIKey: WMPJNBWBNWRFMI-SXOMAYOGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.393104
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0908136
• LogD (pH = 7.4): 2.8602943
• Log P: 3.8396678
• Molar Refractivity: 134.7264 cm^3
• Polarizability: 52.70145 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 9

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.11
• LOG S: -4.87
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 3