1-butyl-4-(2-{1-oxa-7-azaspiro[3.5]nonan-7-yl}-2-oxo-1-phenylethyl)piperazine-2,3-dione

• ChemBase编号: 671901
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)N1CCC2(OCC2)CC1)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(C(=O)N1CCC2(CC1)CCO2)c1ccccc1
• InChI: InChI=1S/C23H31N3O4/c1-2-3-12-24-15-16-26(22(29)21(24)28)19(18-7-5-4-6-8-18)20(27)25-13-9-23(10-14-25)11-17-30-23/h4-8,19H,2-3,9-17H2,1H3
• InChIKey: PTIMQPJKRMABRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-4-(2-{1-oxa-7-azaspiro[3.5]nonan-7-yl}-2-oxo-1-phenylethyl)piperazine-2,3-dione
• IUPAC传统名: 1-butyl-4-(2-{1-oxa-7-azaspiro[3.5]nonan-7-yl}-2-oxo-1-phenylethyl)piperazine-2,3-dione
• 别名: 1-butyl-4-[2-(1-oxa-7-azaspiro[3.5]non-7-yl)-2-oxo-1-phenylethyl]piperazine-2,3-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.99765337
• LogD (pH = 7.4): 0.99765337
• Log P: 0.99765337
• 摩尔折射率: 112.894 cm^3
• 极化性: 43.786015 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.11
• LOG S: -4.69
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6