2-ethyl-4-phenyl-9-[2-(propan-2-yloxy)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 522546
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)COC(C)C)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)COC(C)C)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C22H32N2O3/c1-4-23-16-22(14-19(21(23)26)18-8-6-5-7-9-18)10-12-24(13-11-22)20(25)15-27-17(2)3/h5-9,17,19H,4,10-16H2,1-3H3
• InChIKey: DIQAWWNPKODIEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-phenyl-9-[2-(propan-2-yloxy)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-(2-isopropoxyacetyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-(isopropoxyacetyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 19.811468
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9344666
• LogD (pH = 7.4): 1.9344668
• Log P: 1.9344668
• 摩尔折射率: 106.4603 cm^3
• 极化性: 41.44229 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.31
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5