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

• ChemBase ID: 426168
• Molecular Formular: C27H31FN2O4
• Molecular Mass: 466.5444432
• Monoisotopic Mass: 466.2267857
• SMILES: C12(c3c([C@H]([C@@H]1OCC=C)NC(=O)COC)cccc3)CCN(C(=O)Cc1c(F)cccc1)CC2
• Canonical SMILES: C=CCO[C@H]1[C@H](NC(=O)COC)c2c(C31CCN(CC3)C(=O)Cc1ccccc1F)cccc2
• InChI: InChI=1S/C27H31FN2O4/c1-3-16-34-26-25(29-23(31)18-33-2)20-9-5-6-10-21(20)27(26)12-14-30(15-13-27)24(32)17-19-8-4-7-11-22(19)28/h3-11,25-26H,1,12-18H2,2H3,(H,29,31)/t25-,26+/m1/s1
• InChIKey: OHVUOBFCJZNHRP-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-[2-(2-fluorophenyl)acetyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[2-(2-fluorophenyl)acetyl]-2-(prop-2-en-1-yloxy)-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-methoxyacetamide
• Synonyms: N-{(2R*,3R*)-2-(allyloxy)-1'-[(2-fluorophenyl)acetyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Polarizability: 49.307007 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 12.612046
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7774496
• LogD (pH = 7.4): 2.7774475
• Log P: 2.7774498
• Molar Refractivity: 127.8889 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1
• Log P: 4.23
• LOG S: -4.74