8-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase ID: 851260
• Molecular Formular: C16H24N4O3S
• Molecular Mass: 352.45176
• Monoisotopic Mass: 352.15691165
• SMILES: c1(C(=O)N2CCC3(CC(NC3)C(=O)O)CC2)c(nc(s1)NCC)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)N1CCC2(CC1)CNC(C2)C(=O)O)C
• InChI: InChI=1S/C16H24N4O3S/c1-3-17-15-19-10(2)12(24-15)13(21)20-6-4-16(5-7-20)8-11(14(22)23)18-9-16/h11,18H,3-9H2,1-2H3,(H,17,19)(H,22,23)
• InChIKey: JHTHRAZESCEVHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC Traditional name: 8-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• Synonyms: 8-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.3415763
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.0656703
• LogD (pH = 7.4): -2.065118
• Log P: -2.0650787
• Molar Refractivity: 92.4003 cm^3
• Polarizability: 34.789955 Å^3
• Polar Surface Area: 94.56 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: -0.75
• LOG S: -4.51
• Polar Surface Area: 94.56 Å^2
• Rotatable Bonds: 4