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

• ChemBase编号: 570077
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)OC)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)OC)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C19H26N2O3/c1-3-20-14-19(9-11-21(12-10-19)18(23)24-2)13-16(17(20)22)15-7-5-4-6-8-15/h4-8,16H,3,9-14H2,1-2H3
• InChIKey: UHUIKDIQQQMDTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxylate
• IUPAC传统名: methyl 2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxylate
• 别名: methyl 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): 1.9544964
• LogD (pH = 7.4): 1.9544965
• Log P: 1.9544965
• 摩尔折射率: 92.4631 cm^3
• 极化性: 35.921844 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.47
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3