ethyl 2-{2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}acetate

• ChemBase编号: 394764
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(CC(=O)OCC)CC2)C
• Canonical SMILES: CCOC(=O)CN1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C20H28N2O3/c1-3-25-18(23)14-22-11-9-20(10-12-22)13-17(19(24)21(2)15-20)16-7-5-4-6-8-16/h4-8,17H,3,9-15H2,1-2H3
• InChIKey: SXGOPKSOLFKTNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}acetate
• IUPAC传统名: ethyl 2-{2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}acetate
• 别名: ethyl (2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.39273986
• LogD (pH = 7.4): 1.6303729
• Log P: 1.7321883
• 摩尔折射率: 97.422 cm^3
• 极化性: 38.149887 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.77
• LOG S: -4.08
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5