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

• ChemBase ID: 575459
• Molecular Formular: C28H36N2O5
• Molecular Mass: 480.59584
• Monoisotopic Mass: 480.26242226
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(C(=O)Cc1c(OC)cccc1)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)C(=O)Cc1ccccc1OC)cccc2
• InChI: InChI=1S/C28H36N2O5/c1-4-24(31)29-26-21-10-6-7-11-22(21)28(27(26)35-18-17-33-2)13-15-30(16-14-28)25(32)19-20-9-5-8-12-23(20)34-3/h5-12,26-27H,4,13-19H2,1-3H3,(H,29,31)/t26-,27+/m1/s1
• InChIKey: QCMDRCTWWADWKB-SXOMAYOGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[2-(2-methoxyphenyl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• IUPAC Traditional name: N-[(2R,3R)-2-(2-methoxyethoxy)-1'-[2-(2-methoxyphenyl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]propanamide
• Synonyms: N-{(2R*,3R*)-2-(2-methoxyethoxy)-1'-[(2-methoxyphenyl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}propanamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 13.244183
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5735085
• LogD (pH = 7.4): 2.573508
• Log P: 2.5735085
• Molar Refractivity: 134.19 cm^3
• Polarizability: 52.40186 Å^3
• Polar Surface Area: 77.1 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 3.93
• LOG S: -5.04
• Polar Surface Area: 77.1 Å^2