7-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 790742
• Molecular Formular: C17H18N4O4
• Molecular Mass: 342.34922
• Monoisotopic Mass: 342.13280508
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C17H18N4O4/c22-13-9-17(15(24)19-13)6-8-20(10-17)14(23)5-7-21-12-4-2-1-3-11(12)18-16(21)25/h1-4H,5-10H2,(H,18,25)(H,19,22,24)
• InChIKey: MNKFEAJFKBBUDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[3-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-[3-(2-oxo-3H-1,3-benzodiazol-1-yl)propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[3-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)propanoyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.109578
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5843943
• LogD (pH = 7.4): -0.58522075
• Log P: -0.58438367
• Molar Refractivity: 88.649 cm^3
• Polarizability: 33.31319 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.14
• LOG S: -2.39
• Polar Surface Area: 104.27 Å^2
• Rotatable Bonds: 3