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

• ChemBase编号: 354118
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)CO)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)CO)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C19H26N2O3/c1-2-20-14-19(8-10-21(11-9-19)17(23)13-22)12-16(18(20)24)15-6-4-3-5-7-15/h3-7,16,22H,2,8-14H2,1H3
• InChIKey: XILMMXUVFVLBBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.632836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.51795715
• LogD (pH = 7.4): 0.51795703
• Log P: 0.5179573
• 摩尔折射率: 92.5417 cm^3
• 极化性: 35.850002 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.7
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3