ethyl 2-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-phenylacetate

• ChemBase编号: 817051
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: N1(C(=O)CC2(C1)CCN(C(C(=O)OCC)c1ccccc1)CC2)CC
• Canonical SMILES: CCOC(=O)C(c1ccccc1)N1CCC2(CC1)CN(C(=O)C2)CC
• InChI: InChI=1S/C20H28N2O3/c1-3-21-15-20(14-17(21)23)10-12-22(13-11-20)18(19(24)25-4-2)16-8-6-5-7-9-16/h5-9,18H,3-4,10-15H2,1-2H3
• InChIKey: SCSIWGBNEHYZOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-phenylacetate
• IUPAC传统名: ethyl 2-{2-ethyl-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-2-phenylacetate
• 别名: ethyl (2-ethyl-3-oxo-2,8-diazaspiro[4.5]dec-8-yl)(phenyl)acetate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5333839
• LogD (pH = 7.4): 1.7951669
• Log P: 1.9040668
• 摩尔折射率: 97.258 cm^3
• 极化性: 38.147552 Å^3
• 极化表面积: 49.85 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: 3.1
• LOG S: -4.36
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6