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

• ChemBase ID: 462809
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: [C@H]1(NC(=O)c2c(nccc2)O)[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2cccnc2O)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C20H23N3O3/c1-26-17-16(23-19(25)14-6-4-10-22-18(14)24)13-5-2-3-7-15(13)20(17)8-11-21-12-9-20/h2-7,10,16-17,21H,8-9,11-12H2,1H3,(H,22,24)(H,23,25)/t16-,17+/m1/s1
• InChIKey: WDAYIZMTLNFEDG-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.319272
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.0050786
• LogD (pH = 7.4): -0.25881684
• Log P: 1.6843442
• Molar Refractivity: 98.5766 cm^3
• Polarizability: 37.958527 Å^3
• Polar Surface Area: 83.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.37
• LOG S: -2.95
• Polar Surface Area: 83.48 Å^2
• Rotatable Bonds: 3