8-[(4-carbamoylphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 339063
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(CC2)Cc1ccc(C(=O)N)cc1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)Cc1ccc(cc1)C(=O)N)C(=O)O
• InChI: InChI=1S/C17H21N3O4/c18-15(22)12-3-1-11(2-4-12)10-20-7-5-17(6-8-20)13(16(23)24)9-14(21)19-17/h1-4,13H,5-10H2,(H2,18,22)(H,19,21)(H,23,24)
• InChIKey: HBFSQCZZTPZVGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(4-carbamoylphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[(4-carbamoylphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[4-(aminocarbonyl)benzyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7238684
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.4052608
• LogD (pH = 7.4): -3.4394522
• Log P: -3.4023476
• Molar Refractivity: 87.3755 cm^3
• Polarizability: 33.420513 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.21
• LOG S: -1.89
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 4