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

• ChemBase ID: 739477
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: [C@H]1(NC(=O)c2ccc(cc2)O)[C@@H](C2(c3c1cccc3)CCNCC2)OC
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)c2ccc(cc2)O)c2c(C31CCNCC3)cccc2
• InChI: InChI=1S/C21H24N2O3/c1-26-19-18(23-20(25)14-6-8-15(24)9-7-14)16-4-2-3-5-17(16)21(19)10-12-22-13-11-21/h2-9,18-19,22,24H,10-13H2,1H3,(H,23,25)/t18-,19+/m1/s1
• InChIKey: WWBJZNLPQFLPQM-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.457725
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9825244
• LogD (pH = 7.4): 0.11489388
• Log P: 1.0442463
• Molar Refractivity: 100.42 cm^3
• Polarizability: 38.842926 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.16
• LOG S: -3.03
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 3