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

• ChemBase编号: 686028
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)OC)CC2)C
• Canonical SMILES: COC(=O)N1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C18H24N2O3/c1-19-13-18(8-10-20(11-9-18)17(22)23-2)12-15(16(19)21)14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3
• InChIKey: GJNYWPDAZSJDRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxylate
• IUPAC传统名: methyl 2-methyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxylate
• 别名: methyl 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: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5976884
• LogD (pH = 7.4): 1.5976886
• Log P: 1.5976886
• 摩尔折射率: 87.7145 cm^3
• 极化性: 34.082993 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.92
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2