N-[(2R,3R)-1'-(2,5-dimethylfuran-3-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-fluorobenzamide

• ChemBase ID: 367616
• Molecular Formular: C28H29FN2O4
• Molecular Mass: 476.5392632
• Monoisotopic Mass: 476.21113564
• SMILES: c1(C(=O)N2CCC3(c4c([C@@H](NC(=O)c5cc(F)ccc5)[C@@H]3OC)cccc4)CC2)c(oc(c1)C)C
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cccc(c2)F)c2c(C31CCN(CC3)C(=O)c1cc(oc1C)C)cccc2
• InChI: InChI=1S/C28H29FN2O4/c1-17-15-22(18(2)35-17)27(33)31-13-11-28(12-14-31)23-10-5-4-9-21(23)24(25(28)34-3)30-26(32)19-7-6-8-20(29)16-19/h4-10,15-16,24-25H,11-14H2,1-3H3,(H,30,32)/t24-,25+/m1/s1
• InChIKey: CYRHNPCSUVFREB-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-(2,5-dimethylfuran-3-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-fluorobenzamide
• IUPAC Traditional name: N-[(2R,3R)-1'-(2,5-dimethylfuran-3-carbonyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-fluorobenzamide
• Synonyms: N-[(2R*,3R*)-1'-(2,5-dimethyl-3-furoyl)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-3-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.783707
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6336985
• LogD (pH = 7.4): 3.633697
• Log P: 3.6336987
• Molar Refractivity: 131.7047 cm^3
• Polarizability: 49.229267 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.68
• LOG S: -6.87
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 3