ethyl 2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxylate

• ChemBase编号: 463534
• 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(C(=O)OCC)CC2)CC
• Canonical SMILES: CCOC(=O)N1CCC2(CC1)CN(CC)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C20H28N2O3/c1-3-21-15-20(10-12-22(13-11-20)19(24)25-4-2)14-17(18(21)23)16-8-6-5-7-9-16/h5-9,17H,3-4,10-15H2,1-2H3
• InChIKey: JBWZZDJWCZPRGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxylate
• IUPAC传统名: ethyl 2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxylate
• 别名: ethyl 2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3113043
• LogD (pH = 7.4): 2.3113043
• Log P: 2.3113043
• 摩尔折射率: 97.2117 cm^3
• 极化性: 37.7614 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.03
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4