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

• ChemBase ID: 749988
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: [C@H]1(NC(=O)c2c(ccnc2)C)[C@@H](C2(c3c1cccc3)CCNCC2)OCC
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2cnccc2C)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C22H27N3O2/c1-3-27-20-19(25-21(26)17-14-24-11-8-15(17)2)16-6-4-5-7-18(16)22(20)9-12-23-13-10-22/h4-8,11,14,19-20,23H,3,9-10,12-13H2,1-2H3,(H,25,26)/t19-,20+/m1/s1
• InChIKey: MDXSMBHCAWWCQL-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.192083
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1263834
• LogD (pH = 7.4): -0.37967777
• Log P: 2.1400688
• Molar Refractivity: 106.072 cm^3
• Polarizability: 40.949894 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: 2.66
• LOG S: -4.14
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 4