2-[2-(dimethylamino)ethyl]-9-(2-phenoxyacetyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 451744
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)COc1ccccc1)CC2)CCN(C)C
• Canonical SMILES: CN(CCN1CC2(CCN(CC2)C(=O)COc2ccccc2)CCC1=O)C
• InChI: InChI=1S/C21H31N3O3/c1-22(2)14-15-24-17-21(9-8-19(24)25)10-12-23(13-11-21)20(26)16-27-18-6-4-3-5-7-18/h3-7H,8-17H2,1-2H3
• InChIKey: ONEXPRHESJXBOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(dimethylamino)ethyl]-9-(2-phenoxyacetyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[2-(dimethylamino)ethyl]-9-(2-phenoxyacetyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-9-(phenoxyacetyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.58632
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0175216
• LogD (pH = 7.4): -0.26220798
• Log P: 0.8371552
• 摩尔折射率: 105.4026 cm^3
• 极化性: 41.11639 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -3.14
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6