N-[(2R,3R)-1'-[(2,5-dimethylphenyl)methyl]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide

• ChemBase ID: 360653
• Molecular Formular: C30H34N2O3
• Molecular Mass: 470.60256
• Monoisotopic Mass: 470.25694296
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)COc1ccccc1)O)CCN(Cc1c(ccc(c1)C)C)CC2
• Canonical SMILES: O=C(N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1cc(C)ccc1C)COc1ccccc1
• InChI: InChI=1S/C30H34N2O3/c1-21-12-13-22(2)23(18-21)19-32-16-14-30(15-17-32)26-11-7-6-10-25(26)28(29(30)34)31-27(33)20-35-24-8-4-3-5-9-24/h3-13,18,28-29,34H,14-17,19-20H2,1-2H3,(H,31,33)/t28-,29+/m1/s1
• InChIKey: FXNSYMDBZFJMHO-WDYNHAJCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-[(2,5-dimethylphenyl)methyl]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[(2,5-dimethylphenyl)methyl]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• Synonyms: N-[(2R*,3R*)-1'-(2,5-dimethylbenzyl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl]-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.655115
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3059474
• LogD (pH = 7.4): 2.7143772
• Log P: 4.6414785
• Molar Refractivity: 138.9692 cm^3
• Polarizability: 54.043106 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.95
• LOG S: -5.3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6