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

• ChemBase ID: 793167
• Molecular Formular: C21H23FN2O2
• Molecular Mass: 354.4179232
• Monoisotopic Mass: 354.17435621
• SMILES: [C@H]1(NC(=O)c2ccc(cc2)F)[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccc(cc2)F)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H23FN2O2/c1-26-19-18(24-20(25)14-6-8-15(22)9-7-14)16-4-2-3-5-17(16)21(19)10-12-23-13-11-21/h2-9,18-19,23H,10-13H2,1H3,(H,24,25)/t18-,19+/m1/s1
• InChIKey: VBMNSBZOAGXPTN-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4765625
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5889444
• LogD (pH = 7.4): 0.111103535
• Log P: 2.6302137
• Molar Refractivity: 98.6555 cm^3
• Polarizability: 37.894184 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.25
• LOG S: -4.56
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3