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

• ChemBase ID: 430888
• Molecular Formular: C26H34N2O3
• Molecular Mass: 422.55976
• Monoisotopic Mass: 422.25694296
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)COc1ccccc1)O)CCN(CC2)CCC(C)C
• Canonical SMILES: CC(CCN1CCC2(CC1)[C@@H](O)[C@@H](c1c2cccc1)NC(=O)COc1ccccc1)C
• InChI: InChI=1S/C26H34N2O3/c1-19(2)12-15-28-16-13-26(14-17-28)22-11-7-6-10-21(22)24(25(26)30)27-23(29)18-31-20-8-4-3-5-9-20/h3-11,19,24-25,30H,12-18H2,1-2H3,(H,27,29)/t24-,25+/m1/s1
• InChIKey: CNQNFCNTSVUZFN-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.67676
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.094236776
• LogD (pH = 7.4): 1.3051324
• Log P: 3.5010805
• Molar Refractivity: 122.6964 cm^3
• Polarizability: 48.277634 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.2
• LOG S: -4.29
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 6