2-{2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}acetamide

• ChemBase编号: 837025
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(CC(=O)N)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)CC(=O)N)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C19H27N3O2/c1-2-22-14-19(8-10-21(11-9-19)13-17(20)23)12-16(18(22)24)15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3,(H2,20,23)
• InChIKey: JRFYXUWHGLEUBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}acetamide
• IUPAC传统名: 2-{2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}acetamide
• 别名: 2-(2-ethyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.947623
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1581341
• LogD (pH = 7.4): 0.45567447
• Log P: 0.7793517
• 摩尔折射率: 94.4751 cm^3
• 极化性: 36.751366 Å^3
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.76
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 4