8-(3-hydroxypropanoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 518090
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCO)CCC2)CCc1nc[nH]c1
• Canonical SMILES: OCCC(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1c[nH]cn1
• InChI: InChI=1S/C17H26N4O3/c22-9-4-16(24)20-7-1-5-17(11-20)6-2-15(23)21(12-17)8-3-14-10-18-13-19-14/h10,13,22H,1-9,11-12H2,(H,18,19)
• InChIKey: DOGLOAVQVLXMLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-hydroxypropanoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(3-hydroxypropanoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(3-hydroxypropanoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.100889
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9872538
• LogD (pH = 7.4): -1.2502389
• Log P: -1.198233
• Molar Refractivity: 89.4136 cm^3
• Polarizability: 34.550125 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: -0.76
• LOG S: -2.3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 5