7-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 718528
• Molecular Formular: C17H15ClN2O5
• Molecular Mass: 362.7644
• Monoisotopic Mass: 362.06694927
• SMILES: c1(oc2c(c1)cc(cc2OC)Cl)C(=O)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: COc1cc(Cl)cc2c1oc(c2)C(=O)N1CCC2(C1)CC(=O)NC2=O
• InChI: InChI=1S/C17H15ClN2O5/c1-24-11-6-10(18)4-9-5-12(25-14(9)11)15(22)20-3-2-17(8-20)7-13(21)19-16(17)23/h4-6H,2-3,7-8H2,1H3,(H,19,21,23)
• InChIKey: BRGWTAWIOKFXBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[(5-chloro-7-methoxy-1-benzofuran-2-yl)carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.35
• LOG S: -2.55
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 2

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.6665277
• LogD (pH = 7.4): 0.6657024
• Log P: 0.66653824
• Molar Refractivity: 88.0551 cm^3
• Polarizability: 34.764606 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.110259
• H Acceptors: 4