N-[(2R,3R)-1'-[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-2-ethoxy-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide

• ChemBase ID: 362052
• Molecular Formular: C28H32N2O4
• Molecular Mass: 460.56468
• Monoisotopic Mass: 460.23620751
• SMILES: C12(c3c([C@@H](NC(=O)c4occc4)[C@@H]1OCC)cccc3)CCN(C(=O)[C@@H]1[C@H]3C=C[C@@H](C1)C3)CC2
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)C(=O)[C@H]1C[C@H]3C[C@@H]1C=C3)cccc2
• InChI: InChI=1S/C28H32N2O4/c1-2-33-25-24(29-26(31)23-8-5-15-34-23)20-6-3-4-7-22(20)28(25)11-13-30(14-12-28)27(32)21-17-18-9-10-19(21)16-18/h3-10,15,18-19,21,24-25H,2,11-14,16-17H2,1H3,(H,29,31)/t18-,19+,21+,24-,25+/m1/s1
• InChIKey: XYRQRNYHEDDRAY-KHJRNCMUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.200409
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9318306
• LogD (pH = 7.4): 2.9318268
• Log P: 2.931833
• Molar Refractivity: 130.1573 cm^3
• Polarizability: 49.676434 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.35
• LOG S: -6.23
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 3