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

• ChemBase ID: 834751
• Molecular Formular: C21H24N2O3
• Molecular Mass: 352.42686
• Monoisotopic Mass: 352.17869264
• SMILES: [C@H]1(NC(=O)c2ccc(cc2)OC)[C@@H](C2(c3c1cccc3)CCNCC2)O
• Canonical SMILES: COc1ccc(cc1)C(=O)N[C@@H]1c2ccccc2C2([C@H]1O)CCNCC2
• InChI: InChI=1S/C21H24N2O3/c1-26-15-8-6-14(7-9-15)20(25)23-18-16-4-2-3-5-17(16)21(19(18)24)10-12-22-13-11-21/h2-9,18-19,22,24H,10-13H2,1H3,(H,23,25)/t18-,19+/m1/s1
• InChIKey: HGBIPJLRAXIRPY-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.870078
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.5108283
• LogD (pH = 7.4): -0.576435
• Log P: 1.686714
• Molar Refractivity: 100.1511 cm^3
• Polarizability: 38.84207 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: 2.13
• LOG S: -3.59
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 3