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

• ChemBase ID: 368944
• Molecular Formular: C29H32N2O5
• Molecular Mass: 488.57478
• Monoisotopic Mass: 488.23112213
• SMILES: C12([C@H]([C@H](NC(=O)c3c(OC)cccc3)c3c1cccc3)O)CCN(Cc1cc(c(cc1)OC)O)CC2
• Canonical SMILES: COc1ccc(cc1O)CN1CCC2(CC1)c1ccccc1[C@H]([C@@H]2O)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C29H32N2O5/c1-35-24-10-6-4-8-21(24)28(34)30-26-20-7-3-5-9-22(20)29(27(26)33)13-15-31(16-14-29)18-19-11-12-25(36-2)23(32)17-19/h3-12,17,26-27,32-33H,13-16,18H2,1-2H3,(H,30,34)/t26-,27+/m1/s1
• InChIKey: HLECNHXXOQXMDQ-SXOMAYOGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.863271
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.76839584
• LogD (pH = 7.4): 2.5386367
• Log P: 3.2204075
• Molar Refractivity: 138.5025 cm^3
• Polarizability: 53.402126 Å^3
• Polar Surface Area: 91.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 3.22
• LOG S: -4.71
• Polar Surface Area: 91.26 Å^2
• Rotatable Bonds: 4