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

• ChemBase ID: 701232
• Molecular Formular: C20H32N4O3
• Molecular Mass: 376.49308
• Monoisotopic Mass: 376.2474409
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)C(CC(C)C)O)CC2)CCc1nc[nH]c1
• Canonical SMILES: CC(CC(C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1c[nH]cn1)O)C
• InChI: InChI=1S/C20H32N4O3/c1-15(2)11-17(25)19(27)23-9-6-20(7-10-23)5-3-18(26)24(13-20)8-4-16-12-21-14-22-16/h12,14-15,17,25H,3-11,13H2,1-2H3,(H,21,22)
• InChIKey: CFSLHZZIGAINRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 0.7
• LOG S: -2.54
• Polar Surface Area: 89.53 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.830874
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5572995
• LogD (pH = 7.4): 0.17971464
• Log P: 0.23172122
• Molar Refractivity: 103.0357 cm^3
• Polarizability: 40.053207 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 6