4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase ID: 323093
• Molecular Formular: C29H31N3O3
• Molecular Mass: 469.57474
• Monoisotopic Mass: 469.23654187
• SMILES: [C@H]1(C(=O)N2CC(=O)N(CC(C2)OCc2ccncc2)CCc2ccccc2)[C@@H](C1)c1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)N1CC(OCc2ccncc2)CN(C(=O)C1)CCc1ccccc1
• InChI: InChI=1S/C29H31N3O3/c33-28-20-32(29(34)27-17-26(27)24-9-5-2-6-10-24)19-25(35-21-23-11-14-30-15-12-23)18-31(28)16-13-22-7-3-1-4-8-22/h1-12,14-15,25-27H,13,16-21H2/t25?,26-,27+/m0/s1
• InChIKey: YGUBQUDOXHWEPW-GDRMZMBQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC Traditional name: 4-[(1R,2R)-2-phenylcyclopropanecarbonyl]-1-(2-phenylethyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• Synonyms: 4-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-1-(2-phenylethyl)-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.445038
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9928498
• LogD (pH = 7.4): 3.0957465
• Log P: 3.0972776
• Molar Refractivity: 134.5703 cm^3
• Polarizability: 52.364258 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.6
• LOG S: -4.77
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 8