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

• ChemBase编号: 564602
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)OCCOC)CC2)C
• Canonical SMILES: COCCOC(=O)N1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C20H28N2O4/c1-21-15-20(14-17(18(21)23)16-6-4-3-5-7-16)8-10-22(11-9-20)19(24)26-13-12-25-2/h3-7,17H,8-15H2,1-2H3
• InChIKey: KQVJBLMDTOEFMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.550713
• LogD (pH = 7.4): 1.5507131
• Log P: 1.5507131
• 摩尔折射率: 98.758 cm^3
• 极化性: 38.467636 Å^3
• 极化表面积: 59.08 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: 1.66
• LOG S: -3.25
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5