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

• ChemBase编号: 549980
• 分子式: C17H22N2O5
• 平均质量: 334.36698
• 单一同位素质量: 334.15287181
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)CCc1occc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)CCc1ccco1)C
• InChI: InChI=1S/C17H22N2O5/c1-18-15(21)11-13(16(22)23)17(18)6-8-19(9-7-17)14(20)5-4-12-3-2-10-24-12/h2-3,10,13H,4-9,11H2,1H3,(H,22,23)
• InChIKey: KTZNYOQLQRJYCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.130458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0012767
• LogD (pH = 7.4): -3.6961133
• Log P: -0.6165644
• 摩尔折射率: 84.7202 cm^3
• 极化性: 32.71898 Å^3
• 极化表面积: 91.06 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: 0.68
• LOG S: -2.22
• 极化表面积: 91.06 Å^2
• 可自由旋转的化学键: 4