2,6-difluoro-N-[(2R,3R)-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-3-methylbenzamide

• ChemBase ID: 315866
• Molecular Formular: C22H24F2N2O2
• Molecular Mass: 386.4349664
• Monoisotopic Mass: 386.18058446
• SMILES: C(=O)(c1c(c(ccc1F)C)F)N[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2c(F)ccc(c2F)C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C22H24F2N2O2/c1-13-7-8-16(23)17(18(13)24)21(27)26-19-14-5-3-4-6-15(14)22(20(19)28-2)9-11-25-12-10-22/h3-8,19-20,25H,9-12H2,1-2H3,(H,26,27)/t19-,20+/m1/s1
• InChIKey: ICAGJAXWCAHEOS-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.606528
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.06994554
• LogD (pH = 7.4): 0.80778116
• Log P: 2.7238793
• Molar Refractivity: 103.9131 cm^3
• Polarizability: 39.355354 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: 2.28
• LOG S: -3.96
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3