N-[(2R,3R)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-fluoro-6-methoxybenzamide

• ChemBase ID: 567701
• Molecular Formular: C23H27FN2O3
• Molecular Mass: 398.4704832
• Monoisotopic Mass: 398.20057095
• SMILES: C(=O)(N[C@H]1[C@@H](C2(c3c1cccc3)CCNCC2)OCC)c1c(F)cccc1OC
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2c(F)cccc2OC)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C23H27FN2O3/c1-3-29-21-20(26-22(27)19-17(24)9-6-10-18(19)28-2)15-7-4-5-8-16(15)23(21)11-13-25-14-12-23/h4-10,20-21,25H,3,11-14H2,1-2H3,(H,26,27)/t20-,21+/m1/s1
• InChIKey: LJXVPWYETIPKIT-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.549752
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.38972306
• LogD (pH = 7.4): 0.31153724
• Log P: 2.6858819
• Molar Refractivity: 109.8673 cm^3
• Polarizability: 42.2658 Å^3
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.55
• LOG S: -4.28
• Polar Surface Area: 59.59 Å^2
• Rotatable Bonds: 5