1-ethyl-8-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase ID: 365451
• Molecular Formular: C18H26N4O3
• Molecular Mass: 346.42404
• Monoisotopic Mass: 346.20049071
• SMILES: c1(c(n(c(c1)C)CC)C)C(=O)N1CCC2(N(C(=O)NC2=O)CC)CC1
• Canonical SMILES: CCN1C(=O)NC(=O)C21CCN(CC2)C(=O)c1cc(n(c1C)CC)C
• InChI: InChI=1S/C18H26N4O3/c1-5-21-12(3)11-14(13(21)4)15(23)20-9-7-18(8-10-20)16(24)19-17(25)22(18)6-2/h11H,5-10H2,1-4H3,(H,19,24,25)
• InChIKey: VJHRIPXDTOAWNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-8-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC Traditional name: 1-ethyl-8-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• Synonyms: 1-ethyl-8-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.453819
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.52577144
• LogD (pH = 7.4): 0.52539724
• Log P: 0.5257764
• Molar Refractivity: 95.8275 cm^3
• Polarizability: 35.58904 Å^3
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.84
• LOG S: -2.44
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 3