ethyl 4-{6-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetyl]-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate

• ChemBase编号: 686796
• 分子式: C25H30N4O6
• 平均质量: 482.5289
• 单一同位素质量: 482.2165347
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N1CCC2(C(C(=O)N3CCN(C(=O)OCC)CC3)C2)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CC21CCN(CC2)C(=O)CN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C25H30N4O6/c1-2-35-24(34)28-13-11-27(12-14-28)23(33)19-15-25(19)7-9-26(10-8-25)20(30)16-29-21(31)17-5-3-4-6-18(17)22(29)32/h3-6,19H,2,7-16H2,1H3
• InChIKey: NLWAADCUBGREQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{6-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetyl]-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{6-[2-(1,3-dioxoisoindol-2-yl)acetyl]-6-azaspiro[2.5]octane-1-carbonyl}piperazine-1-carboxylate
• 别名: ethyl 4-({6-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]-6-azaspiro[2.5]oct-1-yl}carbonyl)-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 15.156836
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.077535816
• LogD (pH = 7.4): -0.07753461
• Log P: -0.077534586
• 摩尔折射率: 125.8242 cm^3
• 极化性: 47.6992 Å^3
• 极化表面积: 107.54 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: 6
• 质子供体: 0
• Log P: 1.2
• LOG S: -3.65
• 极化表面积: 107.54 Å^2
• 可自由旋转的化学键: 3