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

• ChemBase编号: 455782
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)CCc1cnccc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)CCc1cccnc1)C
• InChI: InChI=1S/C18H23N3O4/c1-20-16(23)11-14(17(24)25)18(20)6-9-21(10-7-18)15(22)5-4-13-3-2-8-19-12-13/h2-3,8,12,14H,4-7,9-11H2,1H3,(H,24,25)
• InChIKey: BKYWBNYLTBRVFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1302648
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0258238
• LogD (pH = 7.4): -3.682915
• Log P: -1.7155972
• 摩尔折射率: 90.0184 cm^3
• 极化性: 34.903976 Å^3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.03
• LOG S: -1.75
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 4