(1S,4S)-2-(3-chlorophenyl)-5-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 663593
• Molecular Formular: C18H15ClN2O4S
• Molecular Mass: 390.8407
• Monoisotopic Mass: 390.04410565
• SMILES: c1(C(=O)N2[C@@H]3C(=O)N([C@@H](C3)C2)c2cc(Cl)ccc2)c2c(cs1)OCCO2
• Canonical SMILES: Clc1cccc(c1)N1[C@@H]2CN([C@H](C1=O)C2)C(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C18H15ClN2O4S/c19-10-2-1-3-11(6-10)21-12-7-13(17(21)22)20(8-12)18(23)16-15-14(9-26-16)24-4-5-25-15/h1-3,6,9,12-13H,4-5,7-8H2/t12-,13-/m0/s1
• InChIKey: VOPJSDIVNVICOZ-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-(3-chlorophenyl)-5-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: (1S,4S)-2-(3-chlorophenyl)-5-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-2,5-diazabicyclo[2.2.1]heptan-3-one
• Synonyms: (1S*,4S*)-2-(3-chlorophenyl)-5-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.151247
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0662813
• LogD (pH = 7.4): 2.0662813
• Log P: 2.0662813
• Molar Refractivity: 95.4026 cm^3
• Polarizability: 36.688065 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.73
• LOG S: -4.38
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 2