1-methyl-8-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 788597
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)Cc1nc(sc1)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)Cc1csc(n1)C)C
• InChI: InChI=1S/C16H21N3O4S/c1-10-17-11(9-24-10)7-14(21)19-5-3-16(4-6-19)12(15(22)23)8-13(20)18(16)2/h9,12H,3-8H2,1-2H3,(H,22,23)
• InChIKey: XYQVAIJDHVMUAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9579375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4366217
• LogD (pH = 7.4): -4.027643
• Log P: -1.1620089
• 摩尔折射率: 86.8514 cm^3
• 极化性: 33.58995 Å^3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.11
• LOG S: -2.98
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3