N-({1-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

• ChemBase编号: 665059
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCN1CC(=CCC1)CNC(=O)C
• Canonical SMILES: CC(=O)NCC1=CCCN(C1)CCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C18H21N3O3/c1-13(22)19-11-14-5-4-8-20(12-14)9-10-21-17(23)15-6-2-3-7-16(15)18(21)24/h2-3,5-7H,4,8-12H2,1H3,(H,19,22)
• InChIKey: RJRZEHISHICGEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide
• IUPAC传统名: N-({1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)acetamide
• 别名: N-({1-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.133972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5949761
• LogD (pH = 7.4): -0.02350356
• Log P: 0.25465047
• 摩尔折射率: 92.4932 cm^3
• 极化性: 34.32434 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.0
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5