8-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 611675
• 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)Cc1sc(nc1C)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)Cc1sc(nc1C)C)C
• InChI: InChI=1S/C17H23N3O4S/c1-10-13(25-11(2)18-10)9-15(22)20-6-4-17(5-7-20)12(16(23)24)8-14(21)19(17)3/h12H,4-9H2,1-3H3,(H,23,24)
• InChIKey: WFLWYPKDYQTHKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.62475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8879231
• LogD (pH = 7.4): -3.6586308
• Log P: -1.0929238
• 摩尔折射率: 91.599 cm^3
• 极化性: 35.335587 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: 0.35
• LOG S: -3.47
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3