ethyl 1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decane-8-carboxylate

• ChemBase编号: 591581
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: C1(=O)N(C2(CC1c1ccccc1)CCN(C(=O)OCC)CC2)C
• Canonical SMILES: CCOC(=O)N1CCC2(CC1)CC(C(=O)N2C)c1ccccc1
• InChI: InChI=1S/C18H24N2O3/c1-3-23-17(22)20-11-9-18(10-12-20)13-15(16(21)19(18)2)14-7-5-4-6-8-14/h4-8,15H,3,9-13H2,1-2H3
• InChIKey: BOBZSXQGGMKMNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decane-8-carboxylate
• IUPAC传统名: ethyl 1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decane-8-carboxylate
• 别名: ethyl 1-methyl-2-oxo-3-phenyl-1,8-diazaspiro[4.5]decane-8-carboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4744252
• LogD (pH = 7.4): 1.4744253
• Log P: 1.4744253
• 摩尔折射率: 87.8082 cm^3
• 极化性: 34.082985 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: 1.91
• LOG S: -3.14
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3