ethyl 4-[6-(2H-1,3-benzodioxole-5-carbonyl)-6-azaspiro[2.5]octane-1-carbonyl]piperazine-1-carboxylate

• ChemBase编号: 398603
• 分子式: C23H29N3O6
• 平均质量: 443.49286
• 单一同位素质量: 443.20563566
• SMILES: C1(C2(C1)CCN(C(=O)c1cc3c(OCO3)cc1)CC2)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)C1CC21CCN(CC2)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H29N3O6/c1-2-30-22(29)26-11-9-25(10-12-26)21(28)17-14-23(17)5-7-24(8-6-23)20(27)16-3-4-18-19(13-16)32-15-31-18/h3-4,13,17H,2,5-12,14-15H2,1H3
• InChIKey: XOGKQGFMIODUQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[6-(2H-1,3-benzodioxole-5-carbonyl)-6-azaspiro[2.5]octane-1-carbonyl]piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-[6-(2H-1,3-benzodioxole-5-carbonyl)-6-azaspiro[2.5]octane-1-carbonyl]piperazine-1-carboxylate
• 别名: ethyl 4-{[6-(1,3-benzodioxol-5-ylcarbonyl)-6-azaspiro[2.5]oct-1-yl]carbonyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.78144383
• LogD (pH = 7.4): 0.7814452
• Log P: 0.7814452
• 摩尔折射率: 114.6092 cm^3
• 极化性: 44.27754 Å^3
• 极化表面积: 88.62 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: 6
• 质子供体: 0
• Log P: 1.03
• LOG S: -3.42
• 极化表面积: 88.62 Å^2
• 可自由旋转的化学键: 2