2-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-2-azaspiro[4.4]nonan-3-one

• ChemBase编号: 341869
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: N1(C(=O)CC2(C1)CCCC2)CC(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)CN1CC2(CC1=O)CCCC2
• InChI: InChI=1S/C21H30N4O2/c1-16-11-18(12-17(2)22-16)23-7-9-24(10-8-23)20(27)14-25-15-21(13-19(25)26)5-3-4-6-21/h11-12H,3-10,13-15H2,1-2H3
• InChIKey: MFLSMYQXVOPTOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-2-azaspiro[4.4]nonan-3-one
• IUPAC传统名: 2-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-2-azaspiro[4.4]nonan-3-one
• 别名: 2-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-2-azaspiro[4.4]nonan-3-one

理论计算性质

JChem

• Acid pKa: 19.452515
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1972512
• LogD (pH = 7.4): -0.8979213
• Log P: 0.7141524
• 摩尔折射率: 104.699 cm^3
• 极化性: 40.116013 Å^3
• 极化表面积: 56.75 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: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.52
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3