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

• ChemBase编号: 851260
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 8-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[2-(ethylamino)-4-methyl-1,3-thiazole-5-carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-{[2-(ethylamino)-4-methyl-1,3-thiazol-5-yl]carbonyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3415763
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.0656703
• LogD (pH = 7.4): -2.065118
• Log P: -2.0650787
• 摩尔折射率: 92.4003 cm^3
• 极化性: 34.789955 Å^3
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.75
• LOG S: -4.51
• 极化表面积: 94.56 Å^2
• 可自由旋转的化学键: 4