N-[(2R,3R)-1'-[(4-fluoro-3-methoxyphenyl)methyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide

• ChemBase ID: 341054
• Molecular Formular: C27H33FN2O4
• Molecular Mass: 468.5603232
• Monoisotopic Mass: 468.24243577
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)COC)cccc3)CCN(Cc1cc(c(cc1)F)OC)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)COC)c2c(C31CCN(CC3)Cc1ccc(c(c1)OC)F)cccc2
• InChI: InChI=1S/C27H33FN2O4/c1-4-15-34-26-25(29-24(31)18-32-2)20-7-5-6-8-21(20)27(26)11-13-30(14-12-27)17-19-9-10-22(28)23(16-19)33-3/h4-10,16,25-26H,1,11-15,17-18H2,2-3H3,(H,29,31)/t25-,26+/m1/s1
• InChIKey: ZTHNJTOVFIEORL-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-[(4-fluoro-3-methoxyphenyl)methyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[(4-fluoro-3-methoxyphenyl)methyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide
• Synonyms: N-[(2R*,3R*)-2-(allyloxy)-1'-(4-fluoro-3-methoxybenzyl)-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7022505
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5569411
• LogD (pH = 7.4): 2.3281634
• Log P: 3.2830174
• Molar Refractivity: 129.9716 cm^3
• Polarizability: 50.290688 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.54
• LOG S: -3.99
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7