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

• ChemBase ID: 500027
• Molecular Formular: C28H34N2O4
• Molecular Mass: 462.58056
• Monoisotopic Mass: 462.25185758
• SMILES: C12(c3c([C@H]([C@@H]1OCCOC)NC(=O)CC)cccc3)CCN(Cc1oc3c(c1)cccc3)CC2
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)CC)c2c(C31CCN(CC3)Cc1cc3c(o1)cccc3)cccc2
• InChI: InChI=1S/C28H34N2O4/c1-3-25(31)29-26-22-9-5-6-10-23(22)28(27(26)33-17-16-32-2)12-14-30(15-13-28)19-21-18-20-8-4-7-11-24(20)34-21/h4-11,18,26-27H,3,12-17,19H2,1-2H3,(H,29,31)/t26-,27+/m1/s1
• InChIKey: YYNYEIRLLXCBMU-SXOMAYOGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3404455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18119042
• LogD (pH = 7.4): 1.6655974
• Log P: 3.4735434
• Molar Refractivity: 132.0649 cm^3
• Polarizability: 52.742188 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.02
• LOG S: -4.93
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 6