3-fluoro-N-[(2R,3R)-2-methoxy-1'-[(2E)-2-methylbut-2-en-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide

• ChemBase ID: 426084
• Molecular Formular: C26H31FN2O2
• Molecular Mass: 422.5349432
• Monoisotopic Mass: 422.23695646
• SMILES: C12(c3c([C@@H](NC(=O)c4cc(F)ccc4)[C@@H]1OC)cccc3)CCN(C/C(=C/C)/C)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cccc(c2)F)c2c(C31CCN(CC3)C/C(=C/C)/C)cccc2
• InChI: InChI=1S/C26H31FN2O2/c1-4-18(2)17-29-14-12-26(13-15-29)22-11-6-5-10-21(22)23(24(26)31-3)28-25(30)19-8-7-9-20(27)16-19/h4-11,16,23-24H,12-15,17H2,1-3H3,(H,28,30)/b18-4+/t23-,24+/m1/s1
• InChIKey: PPECFEBJECAIDO-AMMRNTOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-[(2R,3R)-2-methoxy-1'-[(2E)-2-methylbut-2-en-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• IUPAC Traditional name: 3-fluoro-N-[(2R,3R)-2-methoxy-1'-[(2E)-2-methylbut-2-en-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• Synonyms: 3-fluoro-N-{(2R*,3R*)-2-methoxy-1'-[(2E)-2-methyl-2-buten-1-yl]-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.327433
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1567936
• LogD (pH = 7.4): 2.7339272
• Log P: 4.374508
• Molar Refractivity: 123.0684 cm^3
• Polarizability: 46.85612 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.62
• LOG S: -5.68
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 4