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

• ChemBase编号: 597050
• 分子式: C16H21N3O4S
• 平均质量: 351.42064
• 单一同位素质量: 351.12527717
• SMILES: c1(C(=O)N2CCC3(C(CC(=O)N3C)C(=O)O)CC2)c(nc(s1)C)C
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)c1sc(nc1C)C)C
• InChI: InChI=1S/C16H21N3O4S/c1-9-13(24-10(2)17-9)14(21)19-6-4-16(5-7-19)11(15(22)23)8-12(20)18(16)3/h11H,4-8H2,1-3H3,(H,22,23)
• InChIKey: BLLXRLAHJRMHLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1145463
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3064106
• LogD (pH = 7.4): -3.993913
• Log P: -0.89997053
• 摩尔折射率: 87.5476 cm^3
• 极化性: 33.32813 Å^3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.52
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 2