9-(2-hydroxybutanoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 430493
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(O)CC)CC2)CCc1nc[nH]c1
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1nc[nH]c1)O
• InChI: InChI=1S/C18H28N4O3/c1-2-15(23)17(25)21-9-6-18(7-10-21)5-3-16(24)22(12-18)8-4-14-11-19-13-20-14/h11,13,15,23H,2-10,12H2,1H3,(H,19,20)
• InChIKey: WDXQHXACCNXLMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-hydroxybutanoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-(2-hydroxybutanoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(2-hydroxybutanoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.838707
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2888873
• LogD (pH = 7.4): -0.5518731
• Log P: -0.49986655
• Molar Refractivity: 93.8861 cm^3
• Polarizability: 36.383408 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.18
• LOG S: -2.9
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 5