ethyl 2-{1-[1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)piperidin-4-yl]-N-methylformamido}acetate

• ChemBase编号: 318204
• 分子式: C27H37N3O5
• 平均质量: 483.59978
• 单一同位素质量: 483.2733213
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCC(C(=O)N(CC(=O)OCC)C)CC1)C1CCCCCCC1
• Canonical SMILES: CCOC(=O)CN(C(=O)C1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C1CCCCCCC1)C
• InChI: InChI=1S/C27H37N3O5/c1-3-35-23(31)18-28(2)25(32)19-14-16-29(17-15-19)22-13-9-12-21-24(22)27(34)30(26(21)33)20-10-7-5-4-6-8-11-20/h9,12-13,19-20H,3-8,10-11,14-18H2,1-2H3
• InChIKey: CVBFGNHKVYGKEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)piperidin-4-yl]-N-methylformamido}acetate
• IUPAC传统名: ethyl 2-{1-[1-(2-cyclooctyl-1,3-dioxoisoindol-4-yl)piperidin-4-yl]-N-methylformamido}acetate
• 别名: ethyl N-{[1-(2-cyclooctyl-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl)-4-piperidinyl]carbonyl}-N-methylglycinate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.407635
• LogD (pH = 7.4): 3.4077547
• Log P: 3.4077563
• 摩尔折射率: 134.4561 cm^3
• 极化性: 50.812553 Å^3
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.09
• LOG S: -5.59
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 5