2-{2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-2-azaspiro[4.4]nonan-3-one

• ChemBase编号: 568181
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(C(=O)C2CN(C(=O)CN3C(=O)CC4(C3)CCCC4)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)CN1CC2(CC1=O)CCCC2
• InChI: InChI=1S/C20H28N4O3/c1-22-10-8-21-19(22)18(27)15-5-4-9-23(12-15)17(26)13-24-14-20(11-16(24)25)6-2-3-7-20/h8,10,15H,2-7,9,11-14H2,1H3
• InChIKey: GRJJXLAUTAWOGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-2-azaspiro[4.4]nonan-3-one
• IUPAC传统名: 2-{2-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-2-azaspiro[4.4]nonan-3-one
• 别名: 2-(2-{3-[(1-methyl-1H-imidazol-2-yl)carbonyl]-1-piperidinyl}-2-oxoethyl)-2-azaspiro[4.4]nonan-3-one

理论计算性质

JChem

• Acid pKa: 15.693564
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38066164
• LogD (pH = 7.4): 0.3966444
• Log P: 0.3968528
• 摩尔折射率: 100.498 cm^3
• 极化性: 38.704887 Å^3
• 极化表面积: 75.51 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: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.45
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4