N-[(2R,3R)-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]pyridine-4-carboxamide

• ChemBase ID: 464286
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: [C@H]1(NC(=O)c2ccncc2)[C@@H](C2(c3c1cccc3)CCNCC2)OCC
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2ccncc2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H25N3O2/c1-2-26-19-18(24-20(25)15-7-11-22-12-8-15)16-5-3-4-6-17(16)21(19)9-13-23-14-10-21/h3-8,11-12,18-19,23H,2,9-10,13-14H2,1H3,(H,24,25)/t18-,19+/m1/s1
• InChIKey: KHDCKBUXRFAJGR-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.020689
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5955349
• LogD (pH = 7.4): -0.89249784
• Log P: 1.6266474
• Molar Refractivity: 101.0308 cm^3
• Polarizability: 39.18466 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.79
• LOG S: -3.29
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 4