8-[6-(dimethylcarbamoyl)pyridin-2-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 632254
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1nc(C(=O)N(C)C)ccc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)c1cccc(n1)C(=O)N(C)C)C
• InChI: InChI=1S/C18H24N4O4/c1-20(2)16(24)13-5-4-6-14(19-13)22-9-7-18(8-10-22)12(17(25)26)11-15(23)21(18)3/h4-6,12H,7-11H2,1-3H3,(H,25,26)
• InChIKey: SGXULCSHLZPZNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[6-(dimethylcarbamoyl)pyridin-2-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[6-(dimethylcarbamoyl)pyridin-2-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-{6-[(dimethylamino)carbonyl]pyridin-2-yl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.931265
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6838143
• LogD (pH = 7.4): -3.2897937
• Log P: -0.24329846
• 摩尔折射率: 95.7361 cm^3
• 极化性: 35.863106 Å^3
• 极化表面积: 94.05 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: -0.79
• LOG S: -2.46
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 3