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

• ChemBase编号: 547571
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1nc(sc1)CCC)CC2
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C17H23N3O4S/c1-3-4-13-18-12(10-25-13)15(22)20-7-5-17(6-8-20)11(16(23)24)9-14(21)19(17)2/h10-11H,3-9H2,1-2H3,(H,23,24)
• InChIKey: DRUYBGFXVPJZJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1037674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0431291
• LogD (pH = 7.4): -2.7294915
• Log P: 0.3671747
• 摩尔折射率: 92.0279 cm^3
• 极化性: 35.224686 Å^3
• 极化表面积: 90.81 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: 1
• Log P: -0.05
• LOG S: -3.13
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 4