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

• ChemBase ID: 662354
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: [C@H]1(NC(=O)c2ccncc2)[C@@H](C2(c3c1cccc3)CCNCC2)OCCOC
• Canonical SMILES: COCCO[C@H]1[C@H](NC(=O)c2ccncc2)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C22H27N3O3/c1-27-14-15-28-20-19(25-21(26)16-6-10-23-11-7-16)17-4-2-3-5-18(17)22(20)8-12-24-13-9-22/h2-7,10-11,19-20,24H,8-9,12-15H2,1H3,(H,25,26)/t19-,20+/m1/s1
• InChIKey: XQLLQMASBLVWAX-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.991252
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9993184
• LogD (pH = 7.4): -1.2962811
• Log P: 1.2228639
• Molar Refractivity: 107.3257 cm^3
• Polarizability: 41.719227 Å^3
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.91
• LOG S: -2.76
• Polar Surface Area: 72.48 Å^2
• Rotatable Bonds: 6