2-chloro-6-fluoro-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide

• ChemBase ID: 367021
• Molecular Formular: C21H22ClFN2O2
• Molecular Mass: 388.8629832
• Monoisotopic Mass: 388.13538385
• SMILES: C(=O)(N[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)OC)c1c(Cl)cccc1F
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2c(F)cccc2Cl)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H22ClFN2O2/c1-27-19-18(25-20(26)17-15(22)7-4-8-16(17)23)13-5-2-3-6-14(13)21(19)9-11-24-12-10-21/h2-8,18-19,24H,9-12H2,1H3,(H,25,26)/t18-,19+/m1/s1
• InChIKey: ASOLUNQJZQCODT-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-fluoro-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• IUPAC Traditional name: 2-chloro-6-fluoro-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]benzamide
• Synonyms: 2-chloro-6-fluoro-N-[(2R*,3R*)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.667022
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.017272908
• LogD (pH = 7.4): 0.7473121
• Log P: 2.7085967
• Molar Refractivity: 103.4603 cm^3
• Polarizability: 39.80854 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: 1.89
• LOG S: -3.65
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3