N-[(2R,3R)-1'-{[2-(furan-2-yl)phenyl]methyl}-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide

• ChemBase ID: 350080
• Molecular Formular: C32H32N2O3
• Molecular Mass: 492.60808
• Monoisotopic Mass: 492.24129289
• SMILES: C12([C@H]([C@@H](c3c1cccc3)NC(=O)Cc1ccccc1)O)CCN(Cc1c(c3occc3)cccc1)CC2
• Canonical SMILES: O=C(N[C@@H]1c2ccccc2C2([C@H]1O)CCN(CC2)Cc1ccccc1c1ccco1)Cc1ccccc1
• InChI: InChI=1S/C32H32N2O3/c35-29(21-23-9-2-1-3-10-23)33-30-26-13-6-7-14-27(26)32(31(30)36)16-18-34(19-17-32)22-24-11-4-5-12-25(24)28-15-8-20-37-28/h1-15,20,30-31,36H,16-19,21-22H2,(H,33,35)/t30-,31+/m1/s1
• InChIKey: CXUJPSFHGWQSST-JSOSNVBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-{[2-(furan-2-yl)phenyl]methyl}-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• IUPAC Traditional name: N-[(2R,3R)-1'-{[2-(furan-2-yl)phenyl]methyl}-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenylacetamide
• Synonyms: N-{(2R*,3R*)-1'-[2-(2-furyl)benzyl]-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.25762
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.400816
• LogD (pH = 7.4): 2.9555306
• Log P: 4.639544
• Molar Refractivity: 145.1737 cm^3
• Polarizability: 57.687946 Å^3
• Polar Surface Area: 65.71 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: 4.93
• LOG S: -6.01
• Polar Surface Area: 65.71 Å^2
• Rotatable Bonds: 6