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

• ChemBase编号: 673409
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)Cc1cnccc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)Cc1cccnc1)C
• InChI: InChI=1S/C17H21N3O4/c1-19-14(21)10-13(16(23)24)17(19)4-7-20(8-5-17)15(22)9-12-3-2-6-18-11-12/h2-3,6,11,13H,4-5,7-10H2,1H3,(H,23,24)
• InChIKey: QKJQXLZOBIOYMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9516854
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.611228
• LogD (pH = 7.4): -4.239808
• Log P: -2.0606532
• 摩尔折射率: 85.4174 cm^3
• 极化性: 33.07276 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: -0.48
• LOG S: -1.22
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3