9-(2-hydroxyacetyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 346576
• 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)CO)CC2)C
• Canonical SMILES: OCC(=O)N1CCC2(CC1)CN(C)C(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C18H24N2O3/c1-19-13-18(7-9-20(10-8-18)16(22)12-21)11-15(17(19)23)14-5-3-2-4-6-14/h2-6,15,21H,7-13H2,1H3
• InChIKey: YSURXSARGMJLMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-hydroxyacetyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-hydroxyacetyl)-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-glycoloyl-2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.632836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.16114926
• LogD (pH = 7.4): 0.1611491
• Log P: 0.16114935
• 摩尔折射率: 87.7931 cm^3
• 极化性: 34.011387 Å^3
• 极化表面积: 60.85 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.15
• 极化表面积: 60.85 Å^2