N-[(2R,3R)-1'-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide

• ChemBase ID: 374391
• Molecular Formular: C30H34N2O4
• Molecular Mass: 486.60196
• Monoisotopic Mass: 486.25185758
• SMILES: C12(c3c([C@H]([C@@H]1OC)NC(=O)COc1ccccc1)cccc3)CCN(C(=O)[C@H]1[C@H]3C=C[C@@H](C1)C3)CC2
• Canonical SMILES: CO[C@H]1[C@H](NC(=O)COc2ccccc2)c2c(C31CCN(CC3)C(=O)[C@@H]1C[C@H]3C[C@@H]1C=C3)cccc2
• InChI: InChI=1S/C30H34N2O4/c1-35-28-27(31-26(33)19-36-22-7-3-2-4-8-22)23-9-5-6-10-25(23)30(28)13-15-32(16-14-30)29(34)24-18-20-11-12-21(24)17-20/h2-12,20-21,24,27-28H,13-19H2,1H3,(H,31,33)/t20-,21+,24-,27-,28+/m1/s1
• InChIKey: LDNRZOLVQSMGEI-LAUFXHNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,3R)-1'-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• IUPAC Traditional name: N-[(2R,3R)-1'-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]-2-phenoxyacetamide
• Synonyms: N-{(2R*,3R*)-1'-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-2-methoxy-2,3-dihydrospiro[indene-1,4'-piperidin]-3-yl}-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.600351
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.177505
• LogD (pH = 7.4): 3.177505
• Log P: 3.1775074
• Molar Refractivity: 138.3094 cm^3
• Polarizability: 53.69343 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -5.65
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5