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

• ChemBase编号: 696242
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1nccc(c1)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)c1nccc(c1)C)C
• InChI: InChI=1S/C16H21N3O3/c1-11-3-6-17-13(9-11)19-7-4-16(5-8-19)12(15(21)22)10-14(20)18(16)2/h3,6,9,12H,4-5,7-8,10H2,1-2H3,(H,21,22)
• InChIKey: INHLJDPBRDUZFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0096498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9510468
• LogD (pH = 7.4): -1.3350595
• Log P: -0.97338605
• 摩尔折射率: 82.2775 cm^3
• 极化性: 31.053764 Å^3
• 极化表面积: 73.74 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: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.05
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 2